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

C28H31F4N5O2S — CID 134429692

IUPAC5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1C1CC1
InChIInChI=1S/C28H31F4N5O2S/c1-37(2)25-13-19(18-4-3-5-20(12-18)28(30,31)32)8-9-23(25)35-24-15-22(29)26(14-21(24)17-6-7-17)40(38,39)36-27-10-11-33-16-34-27/h3-5,10-12,14-17,19,23,25,35H,6-9,13H2,1-2H3,(H,33,34,36)/t19-,23-,25-/m0/s1
InChIKeyTULIYRPFMMHETB-QXWFJRNPSA-N
MW577.65 g/mol
LogP5.99
Rot. Bonds8

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

5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429692) has the molecular formula C28H31F4N5O2S and a molecular weight of 577.65 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429692
Molecular FormulaC28H31F4N5O2S
Molecular Weight577.65 g/mol
Exact Mass577.21
IUPAC Name5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1C1CC1
InChIInChI=1S/C28H31F4N5O2S/c1-37(2)25-13-19(18-4-3-5-20(12-18)28(30,31)32)8-9-23(25)35-24-15-22(29)26(14-21(24)17-6-7-17)40(38,39)36-27-10-11-33-16-34-27/h3-5,10-12,14-17,19,23,25,35H,6-9,13H2,1-2H3,(H,33,34,36)/t19-,23-,25-/m0/s1
InChIKeyTULIYRPFMMHETB-QXWFJRNPSA-N
XLogP5.99
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429692) is 5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is TULIYRPFMMHETB-QXWFJRNPSA-N. The full InChI is InChI=1S/C28H31F4N5O2S/c1-37(2)25-13-19(18-4-3-5-20(12-18)28(30,31)32)8-9-23(25)35-24-15-22(29)26(14-21(24)17-6-7-17)40(38,39)36-27-10-11-33-16-34-27/h3-5,10-12,14-17,19,23,25,35H,6-9,13H2,1-2H3,(H,33,34,36)/t19-,23-,25-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 577.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).