5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H25FN4O2S2 — CID 134438203

IUPAC5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CC1
InChIInChI=1S/C19H25FN4O2S2/c1-21-15-4-2-3-5-16(15)23-17-11-14(20)18(10-13(17)12-6-7-12)28(25,26)24-19-22-8-9-27-19/h8-12,15-16,21,23H,2-7H2,1H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyCFERRUQKZUHTFA-HOTGVXAUSA-N
MW424.57 g/mol
LogP3.90
Rot. Bonds7

About 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438203) has the molecular formula C19H25FN4O2S2 and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134438203
Molecular FormulaC19H25FN4O2S2
Molecular Weight424.57 g/mol
Exact Mass424.14
IUPAC Name5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CC1
InChIInChI=1S/C19H25FN4O2S2/c1-21-15-4-2-3-5-16(15)23-17-11-14(20)18(10-13(17)12-6-7-12)28(25,26)24-19-22-8-9-27-19/h8-12,15-16,21,23H,2-7H2,1H3,(H,22,24)/t15-,16-/m0/s1
InChIKeyCFERRUQKZUHTFA-HOTGVXAUSA-N
XLogP3.90
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Nbi-921352
CID 132141687
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
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454857
5-chloro-4-[[(2S)-3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454905
2,6-difluoro-4-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585536
2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585678
1-(p-Tolyl)-3-[4-(thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 44582824
3-chloro-4-[[(6S)-5-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 137634460
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
5-chloro-2-fluoro-4-[[(6S)-5-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 137659170
1-(1-phenylethyl)-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 155527234

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438203) is 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is CFERRUQKZUHTFA-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25FN4O2S2/c1-21-15-4-2-3-5-16(15)23-17-11-14(20)18(10-13(17)12-6-7-12)28(25,26)24-19-22-8-9-27-19/h8-12,15-16,21,23H,2-7H2,1H3,(H,22,24)/t15-,16-/m0/s1.
What are the key properties of 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 424.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).