351003-48-0|3-Chloro-2-fluorobenzenesulfonyl chloride| Ambeed

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Quality Control of [ 351003-48-0 ] Purity: 98% SDS Specification

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Product Details of [ 351003-48-0 ]

CAS No. :	351003-48-0
Formula :	C₆H₃Cl₂FO₂S
M.W :	229.06
SMILES Code :	O=S(C1=CC=CC(Cl)=C1F)(Cl)=O
MDL No. :	MFCD03094234
InChI Key :	LIRQNYQIFFLGIE-UHFFFAOYSA-N
Pubchem ID :	2778321

Safety of [ 351003-48-0 ]

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H314
Precautionary Statements:	P280-P305+P351+P338-P310
Class:	8
UN#:	3265
Packing Group:	Ⅱ

Computational Chemistry of [ 351003-48-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	6
Fraction Csp3	0.0
Num. rotatable bonds	1
Num. H-bond acceptors	3.0
Num. H-bond donors	0.0
Molar Refractivity	44.49
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	42.52 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	1.75
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	2.67
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	3.91
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	2.54
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	2.44
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	2.66

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-3.25
Solubility	0.13 mg/ml ; 0.000567 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-3.21
Solubility	0.14 mg/ml ; 0.00061 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.84
Solubility	0.033 mg/ml ; 0.000144 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	Yes
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-5.8 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	0.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.05

Application In Synthesis of [ 351003-48-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 351003-48-0 ]

[ 351003-48-0 ] Synthesis Path-Downstream 1~35

1
[ 351003-48-0 ]
2-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid methyl ester hydrochloride [ No CAS ]
[ 904679-63-6 ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3832 - 3849.

2
[ 351003-48-0 ]
[ 870249-31-3 ]
C₂₅H₃₃ClFN₃O₃S [ No CAS ]
C₂₅H₃₃ClFN₃O₃S [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2007,vol. 17,p. 3292 - 3297.

3
[ 351003-48-0 ]
2-[3-chloro-2-(3-diethylamino-propylamino)-benzenesulfonylamino]-5,6,7,8-tetrahydro-naphthalene-1-carboxylic acid [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2006,vol. 49,p. 3832 - 3849.

Yield	Reaction Conditions	Operation in experiment
		The following sulfonyl chlorides may be substituted for benzenesulfonyl chloride of Step One: ... 2-Chloro-4-fluorobenzenesulfonyl chloride 3-Chloro-4-fluorobenzenesulfonyl chloride 3-Chloro-2-fluorobenzenesulfonyl chloride 2-Chloro-6-methylbenzenesulfonyl chloride ...

5
[ 351003-48-0 ]
[ 3306-62-5 ]
[ 1161943-96-9 ]

Yield	Reaction Conditions	Operation in experiment
19%	With pyridine; for 12.0h;	2-Aminobenzenesulfonamide (54 mg, 0.31 mmol) and <strong>[351003-48-0]3-chloro-2-fluoro-benzenesulfonyl chloride</strong> (47 mg, 0.21 mmol) were dissolved in pyridine (1 ml) and the reaction mixture was stirred for 12 h. The solvent was removed in vacuo and the residue was purified by HPLC to give the product (15 mg, 19%).1H NMR (400 MHz, DMSO-d6) delta ppm 9.72 (br. s., 1H), 7.90 (t, 1H), 7.78-7.86 (m, 2H), 7.73 (br. s., 2H), 7.51-7.58 (m, 1H), 7.46-7.51 (m, 1H), 7.39 (t, 1H), 7.26-7.34 (m, 1H);MS m/z M-H 363.

References: [1]Patent: US2009/163586,2009,A1 .Location in patent: Page/Page column 53.

6
[ 351003-48-0 ]
[ 2930-05-4 ]
[ 100-46-9 ]
[ 1215721-21-3 ]

References: [1]Tetrahedron Letters,2010,vol. 51,p. 1079 - 1082.

7
[ 351003-48-0 ]
[ 1015170-94-1 ]
[ 1015168-91-8 ]

References: [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 7030 - 7054.

8
[ 351003-48-0 ]
[ 1392442-82-8 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5035 - 5040.

9
[ 351003-48-0 ]
[ 1392441-83-6 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5035 - 5040.

10
[ 351003-48-0 ]
[ 100202-39-9 ]
[ 1392442-35-1 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5035 - 5040.

11
[ 351003-48-0 ]
2C₂HF₃O₂*C₁₃H₁₈N₄O [ No CAS ]
[ 1392441-83-6 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5035 - 5040.

12
[ 351003-48-0 ]
[ 1380228-73-8 ]
[ 1380229-08-2 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; In dichloromethane; at 50℃; for 2.0h;	The 2,6-difluoro-N1-(3-(9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)pyridin-2-yl)benzene-1,3-diamine(20 mg, 0.047 mmol) prepared at Step 9 was added and dissolved into dichloromethane solvent. <strong>[351003-48-0]3-chloro-2-fluorobenzene-1-sulfonyl chloride</strong> (16 mg, 0.07 mmol) and pyridine (8 uL, 0.094 mmol) were added into the reaction solution and stirred at 50C for 2 hours. After the reaction, the reactant was washed with 1N aqueous hydrochloric acid solution and salt water. After extraction with dichloromethane, the organic layer was dried with sulfuric anhydride magnesium and vacuum concentrated, and then refined by means of column chromatography, so that the target compound was obtained.1H NMR(400MHz, CDCl3): delta 11. 55 (s, 1H), 9.63(m, 1H), 8.99(d, J = 6.0 Hz, 1H), 8.39(d, J = 6.0 Hz, 1H), 8.20(s, 1H), 7.72(m, 1H), 7.61(m, 1H), 7.30(m, 1H), 7.18(m, 1H), 6.94(m, 2H), 5.91(m, 1H), 4.23(d, J = 11.2 Hz, 1H), 3.85(m, 1H), 2.19-1.72(m, 6H).

References: [1]Patent: EP2647637,2013,A2 .Location in patent: Paragraph 0182.

13
[ 351003-48-0 ]
[ 351003-58-2 ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 9539 - 9553.

14
[ 351003-48-0 ]
[ 1204573-07-8 ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 9539 - 9553.

15
[ 351003-48-0 ]
[ 1204573-08-9 ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 9539 - 9553.

16
[ 351003-48-0 ]
[ 1204573-06-7 ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 9539 - 9553.

17
[ 2106-04-9 ]
[ 351003-48-0 ]

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 9539 - 9553.

18
[ 351003-48-0 ]
tert-butyl 6-(4-aminophenyl)-3-[bis(tert-butoxycarbonyl)amino]indazole-1-carboxylate [ No CAS ]
C₃₄H₃₈ClFN₄O₈S [ No CAS ]

References: [1]ACS Medicinal Chemistry Letters,2015,vol. 6,p. 73 - 78.

19
[ 351003-48-0 ]
[ 535170-20-8 ]
C₁₇H₁₆ClF₃N₂O₄S [ No CAS ]