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

C17H14F3N3O2S2 — CID 134585678

IUPAC2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F
InChIInChI=1S/C17H14F3N3O2S2/c1-10(12-4-2-3-5-13(12)18)22-11-6-14(19)17(15(20)7-11)27(24,25)23-16-8-26-9-21-16/h2-10,22-23H,1H3/t10-/m0/s1
InChIKeyKTUKIQYULOKPOV-JTQLQIEISA-N
MW413.45 g/mol
LogP4.53
Rot. Bonds6

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

2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585678) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585678
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F
InChIInChI=1S/C17H14F3N3O2S2/c1-10(12-4-2-3-5-13(12)18)22-11-6-14(19)17(15(20)7-11)27(24,25)23-16-8-26-9-21-16/h2-10,22-23H,1H3/t10-/m0/s1
InChIKeyKTUKIQYULOKPOV-JTQLQIEISA-N
XLogP4.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Nbi-921352
CID 132141687
US11174268, Example 283
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
4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585363
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
5-chloro-2-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585392
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
5-chloro-4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585580
5-chloro-4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585707

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585678) is 2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F.
What is the InChIKey of 2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is KTUKIQYULOKPOV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c1-10(12-4-2-3-5-13(12)18)22-11-6-14(19)17(15(20)7-11)27(24,25)23-16-8-26-9-21-16/h2-10,22-23H,1H3/t10-/m0/s1.
What are the key properties of 2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 413.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).