5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H25ClF4N4O2S2 — CID 134438047

IUPAC5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C24H25ClF4N4O2S2/c1-33(2)21-7-6-15(14-4-3-5-16(10-14)24(27,28)29)11-20(21)31-19-13-18(26)22(12-17(19)25)37(34,35)32-23-30-8-9-36-23/h3-5,8-10,12-13,15,20-21,31H,6-7,11H2,1-2H3,(H,30,32)/t15-,20-,21-/m0/s1
InChIKeyYYNPNJUJNNSTCY-JHVJFLLYSA-N
MW577.07 g/mol
LogP6.43
Rot. Bonds7

About 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438047) has the molecular formula C24H25ClF4N4O2S2 and a molecular weight of 577.07 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134438047
Molecular FormulaC24H25ClF4N4O2S2
Molecular Weight577.07 g/mol
Exact Mass576.10
IUPAC Name5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C24H25ClF4N4O2S2/c1-33(2)21-7-6-15(14-4-3-5-16(10-14)24(27,28)29)11-20(21)31-19-13-18(26)22(12-17(19)25)37(34,35)32-23-30-8-9-36-23/h3-5,8-10,12-13,15,20-21,31H,6-7,11H2,1-2H3,(H,30,32)/t15-,20-,21-/m0/s1
InChIKeyYYNPNJUJNNSTCY-JHVJFLLYSA-N
XLogP6.43
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.07
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide with MolForge

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Related Compounds

4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585452
5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109302
5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118112295
4-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-2-(methylamino)propyl]amino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454767
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[(2S)-2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide
CID 130454789
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
US10246453, Example 38
CID 132141771
5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429539
4-[(4-aminocyclohexyl)methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477062
5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477094

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438047) is 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is YYNPNJUJNNSTCY-JHVJFLLYSA-N. The full InChI is InChI=1S/C24H25ClF4N4O2S2/c1-33(2)21-7-6-15(14-4-3-5-16(10-14)24(27,28)29)11-20(21)31-19-13-18(26)22(12-17(19)25)37(34,35)32-23-30-8-9-36-23/h3-5,8-10,12-13,15,20-21,31H,6-7,11H2,1-2H3,(H,30,32)/t15-,20-,21-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 577.07 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).