4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide

C20H18Cl2F2N4O2S2 — CID 156703273

IUPAC4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ncc(Cl)s1)c1cc(F)c(NCc2ccc(Cl)cc2N2CCCC2)cc1F
InChIInChI=1S/C20H18Cl2F2N4O2S2/c21-13-4-3-12(17(7-13)28-5-1-2-6-28)10-25-16-8-15(24)18(9-14(16)23)32(29,30)27-20-26-11-19(22)31-20/h3-4,7-9,11,25H,1-2,5-6,10H2,(H,26,27)
InChIKeyOARRHWCGSBACKS-UHFFFAOYSA-N
MW519.43 g/mol
LogP5.74
Rot. Bonds7

About 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide

4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide (PubChem CID 156703273) has the molecular formula C20H18Cl2F2N4O2S2 and a molecular weight of 519.43 g/mol. Its IUPAC name is 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
PubChem CID156703273
Molecular FormulaC20H18Cl2F2N4O2S2
Molecular Weight519.43 g/mol
Exact Mass518.02
IUPAC Name4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ncc(Cl)s1)c1cc(F)c(NCc2ccc(Cl)cc2N2CCCC2)cc1F
InChIInChI=1S/C20H18Cl2F2N4O2S2/c21-13-4-3-12(17(7-13)28-5-1-2-6-28)10-25-16-8-15(24)18(9-14(16)23)32(29,30)27-20-26-11-19(22)31-20/h3-4,7-9,11,25H,1-2,5-6,10H2,(H,26,27)
InChIKeyOARRHWCGSBACKS-UHFFFAOYSA-N
XLogP5.74
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 146493301
4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide
CID 134602461
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135325256
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-fluorobenzenesulfonamide
CID 59436522
4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 146493177
3-fluoro-N-methyl-4-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133439673
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide;hydrochloride
CID 135325301
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-3-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87488219
2,4-dichloro-N-[(2-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43758691
3-chloro-4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]benzamide
CID 87487407
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide (CID 156703273) is 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide is O=S(=O)(Nc1ncc(Cl)s1)c1cc(F)c(NCc2ccc(Cl)cc2N2CCCC2)cc1F.
What is the InChIKey of 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
The InChIKey is OARRHWCGSBACKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4O2S2/c21-13-4-3-12(17(7-13)28-5-1-2-6-28)10-25-16-8-15(24)18(9-14(16)23)32(29,30)27-20-26-11-19(22)31-20/h3-4,7-9,11,25H,1-2,5-6,10H2,(H,26,27).
What are the key properties of 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide has a molecular weight of 519.43 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 156703273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).