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

C17H14F3N3O2S2 — CID 134585190

IUPAC2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F)c1ccccc1F
InChIInChI=1S/C17H14F3N3O2S2/c1-10(11-4-2-3-5-12(11)18)22-15-8-14(20)16(9-13(15)19)27(24,25)23-17-21-6-7-26-17/h2-10,22H,1H3,(H,21,23)/t10-/m0/s1
InChIKeyAOQJPLASOHGIMF-JTQLQIEISA-N
MW413.45 g/mol
LogP4.53
Rot. Bonds6

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

2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134585190) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134585190
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F)c1ccccc1F
InChIInChI=1S/C17H14F3N3O2S2/c1-10(11-4-2-3-5-12(11)18)22-15-8-14(20)16(9-13(15)19)27(24,25)23-17-21-6-7-26-17/h2-10,22H,1H3,(H,21,23)/t10-/m0/s1
InChIKeyAOQJPLASOHGIMF-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

Acetylsulfathiazole
CID 67183
Nbi-921352
CID 132141687
2,2-Diphenyl-N-(4-(1,3-thiazol-2-ylsulfamoyl)phenyl)acetamide
CID 998021
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
3-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 2105710
3,4-dimethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 2161811
3-cyclohexyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 1080629
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454857
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]benzenesulfonamide
CID 130454867
5-chloro-4-[[(2S)-3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454905
4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477062

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134585190) is 2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F)c1ccccc1F.
What is the InChIKey of 2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is AOQJPLASOHGIMF-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c1-10(11-4-2-3-5-12(11)18)22-15-8-14(20)16(9-13(15)19)27(24,25)23-17-21-6-7-26-17/h2-10,22H,1H3,(H,21,23)/t10-/m0/s1.
What are the key properties of 2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-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 2,5-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134585190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).