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

C29H33F4N5O2S — CID 134429695

IUPAC5-cyclobutyl-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)cc1C1CCC1
InChIInChI=1S/C29H33F4N5O2S/c1-38(2)26-14-20(19-7-4-8-21(13-19)29(31,32)33)9-10-24(26)36-25-16-23(30)27(15-22(25)18-5-3-6-18)41(39,40)37-28-11-12-34-17-35-28/h4,7-8,11-13,15-18,20,24,26,36H,3,5-6,9-10,14H2,1-2H3,(H,34,35,37)/t20-,24-,26-/m0/s1
InChIKeyKHRATXSALDJVRJ-RJWMVNQGSA-N
MW591.68 g/mol
LogP6.38
Rot. Bonds8

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

5-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429695) has the molecular formula C29H33F4N5O2S and a molecular weight of 591.68 g/mol. Its IUPAC name is 5-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429695
Molecular FormulaC29H33F4N5O2S
Molecular Weight591.68 g/mol
Exact Mass591.23
IUPAC Name5-cyclobutyl-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)cc1C1CCC1
InChIInChI=1S/C29H33F4N5O2S/c1-38(2)26-14-20(19-7-4-8-21(13-19)29(31,32)33)9-10-24(26)36-25-16-23(30)27(15-22(25)18-5-3-6-18)41(39,40)37-28-11-12-34-17-35-28/h4,7-8,11-13,15-18,20,24,26,36H,3,5-6,9-10,14H2,1-2H3,(H,34,35,37)/t20-,24-,26-/m0/s1
InChIKeyKHRATXSALDJVRJ-RJWMVNQGSA-N
XLogP6.38
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-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-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429695) is 5-cyclobutyl-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-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-cyclobutyl-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)cc1C1CCC1.
What is the InChIKey of 5-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is KHRATXSALDJVRJ-RJWMVNQGSA-N. The full InChI is InChI=1S/C29H33F4N5O2S/c1-38(2)26-14-20(19-7-4-8-21(13-19)29(31,32)33)9-10-24(26)36-25-16-23(30)27(15-22(25)18-5-3-6-18)41(39,40)37-28-11-12-34-17-35-28/h4,7-8,11-13,15-18,20,24,26,36H,3,5-6,9-10,14H2,1-2H3,(H,34,35,37)/t20-,24-,26-/m0/s1.
What are the key properties of 5-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 591.68 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).