4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C18H13F3N4O2S2 — CID 134585363

IUPAC4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1cc(C#N)ccc1F
InChIInChI=1S/C18H13F3N4O2S2/c1-10(13-4-11(7-22)2-3-14(13)19)24-12-5-15(20)18(16(21)6-12)29(26,27)25-17-8-28-9-23-17/h2-6,8-10,24-25H,1H3/t10-/m0/s1
InChIKeyMULKIBHRPCRKGZ-JTQLQIEISA-N
MW438.46 g/mol
LogP4.41
Rot. Bonds6

About 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585363) has the molecular formula C18H13F3N4O2S2 and a molecular weight of 438.46 g/mol. Its IUPAC name is 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585363
Molecular FormulaC18H13F3N4O2S2
Molecular Weight438.46 g/mol
Exact Mass438.04
IUPAC Name4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1cc(C#N)ccc1F
InChIInChI=1S/C18H13F3N4O2S2/c1-10(13-4-11(7-22)2-3-14(13)19)24-12-5-15(20)18(16(21)6-12)29(26,27)25-17-8-28-9-23-17/h2-6,8-10,24-25H,1H3/t10-/m0/s1
InChIKeyMULKIBHRPCRKGZ-JTQLQIEISA-N
XLogP4.41
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Nbi-921352
CID 132141687
4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585358
4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585452
4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585236
5-chloro-4-[(2,5-difluorophenyl)methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585389
5-chloro-2-fluoro-4-[[(1S)-1-phenylethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585391
2,6-difluoro-4-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585536
5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585550
2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585678
4-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585831
4-[[(1S)-1-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585845
2,5-difluoro-4-[[(6S)-5-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 137645851

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585363) is 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1cc(C#N)ccc1F.
What is the InChIKey of 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is MULKIBHRPCRKGZ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13F3N4O2S2/c1-10(13-4-11(7-22)2-3-14(13)19)24-12-5-15(20)18(16(21)6-12)29(26,27)25-17-8-28-9-23-17/h2-6,8-10,24-25H,1H3/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 438.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).