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

C25H26ClF4N5O2S — CID 134438300

IUPAC5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H26ClF4N5O2S/c1-35(2)22-7-6-16(15-4-3-5-17(10-15)25(28,29)30)11-21(22)33-20-13-19(27)23(12-18(20)26)38(36,37)34-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,21-22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t16-,21-,22-/m0/s1
InChIKeyTVHKKSYLSZBLJM-SSKFGXFMSA-N
MW572.03 g/mol
LogP5.77
Rot. Bonds7

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

5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134438300) has the molecular formula C25H26ClF4N5O2S and a molecular weight of 572.03 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134438300
Molecular FormulaC25H26ClF4N5O2S
Molecular Weight572.03 g/mol
Exact Mass571.14
IUPAC Name5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H26ClF4N5O2S/c1-35(2)22-7-6-16(15-4-3-5-17(10-15)25(28,29)30)11-21(22)33-20-13-19(27)23(12-18(20)26)38(36,37)34-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,21-22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t16-,21-,22-/m0/s1
InChIKeyTVHKKSYLSZBLJM-SSKFGXFMSA-N
XLogP5.77
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.03
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134438300) is 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is TVHKKSYLSZBLJM-SSKFGXFMSA-N. The full InChI is InChI=1S/C25H26ClF4N5O2S/c1-35(2)22-7-6-16(15-4-3-5-17(10-15)25(28,29)30)11-21(22)33-20-13-19(27)23(12-18(20)26)38(36,37)34-24-8-9-31-14-32-24/h3-5,8-10,12-14,16,21-22,33H,6-7,11H2,1-2H3,(H,31,32,34)/t16-,21-,22-/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-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 572.03 g/mol, XLogP of 5.77, 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-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134438300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).