5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C25H26ClF4N5O3S — CID 139433520

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H26ClF4N5O3S/c1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23/h3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t19-,21-,24-/m0/s1
InChIKeyOGOUIDUKWALBGH-PTLVVNQVSA-N
MW588.03 g/mol
LogP4.87
Rot. Bonds7

About 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433520) has the molecular formula C25H26ClF4N5O3S and a molecular weight of 588.03 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433520
Molecular FormulaC25H26ClF4N5O3S
Molecular Weight588.03 g/mol
Exact Mass587.14
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H26ClF4N5O3S/c1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23/h3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t19-,21-,24-/m0/s1
InChIKeyOGOUIDUKWALBGH-PTLVVNQVSA-N
XLogP4.87
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.03
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433520) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@](O)(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is OGOUIDUKWALBGH-PTLVVNQVSA-N. The full InChI is InChI=1S/C25H26ClF4N5O3S/c1-35(2)21-13-24(36,15-4-3-5-16(10-15)25(28,29)30)8-6-19(21)33-20-12-18(27)22(11-17(20)26)39(37,38)34-23-7-9-31-14-32-23/h3-5,7,9-12,14,19,21,33,36H,6,8,13H2,1-2H3,(H,31,32,34)/t19-,21-,24-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 588.03 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).