5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H22ClFN4O2S2 — CID 134585370

IUPAC5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NC(CN2CCCC2)c2ccccc2)cc1F
InChIInChI=1S/C21H22ClFN4O2S2/c22-16-12-20(31(28,29)26-21-24-8-11-30-21)17(23)13-18(16)25-19(14-27-9-4-5-10-27)15-6-2-1-3-7-15/h1-3,6-8,11-13,19,25H,4-5,9-10,14H2,(H,24,26)
InChIKeyRNVOGMXPUCXPLG-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.99
Rot. Bonds8

About 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134585370) has the molecular formula C21H22ClFN4O2S2 and a molecular weight of 481.02 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134585370
Molecular FormulaC21H22ClFN4O2S2
Molecular Weight481.02 g/mol
Exact Mass480.09
IUPAC Name5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NC(CN2CCCC2)c2ccccc2)cc1F
InChIInChI=1S/C21H22ClFN4O2S2/c22-16-12-20(31(28,29)26-21-24-8-11-30-21)17(23)13-18(16)25-19(14-27-9-4-5-10-27)15-6-2-1-3-7-15/h1-3,6-8,11-13,19,25H,4-5,9-10,14H2,(H,24,26)
InChIKeyRNVOGMXPUCXPLG-UHFFFAOYSA-N
XLogP4.99
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 134586055
5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 134585227
4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602271
5-chloro-2-fluoro-4-[1-(2-fluorophenyl)propylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585308
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585662
N-[5-chloro-2-fluoro-4-[(2-morpholin-4-yl-1-phenylethyl)amino]phenyl]sulfanyl-1,3-thiazol-2-amine
CID 134602247
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
5-chloro-2-fluoro-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429547
2-chloro-3-[(2-hydroxy-1-phenylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 175233072
5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523234
4-[[(8S)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109061
4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523842

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134585370) is 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC(CN2CCCC2)c2ccccc2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RNVOGMXPUCXPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S2/c22-16-12-20(31(28,29)26-21-24-8-11-30-21)17(23)13-18(16)25-19(14-27-9-4-5-10-27)15-6-2-1-3-7-15/h1-3,6-8,11-13,19,25H,4-5,9-10,14H2,(H,24,26).
What are the key properties of 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 481.02 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134585370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).