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

C28H30ClF4N5O2S — CID 139433564

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C3(C(F)(F)F)CC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C28H30ClF4N5O2S/c1-38(2)24-13-18(17-4-3-5-19(12-17)27(9-10-27)28(31,32)33)6-7-22(24)36-23-15-21(30)25(14-20(23)29)41(39,40)37-26-8-11-34-16-35-26/h3-5,8,11-12,14-16,18,22,24,36H,6-7,9-10,13H2,1-2H3,(H,34,35,37)/t18-,22-,24-/m0/s1
InChIKeyAANYVZGXONRJOL-OEOAZWSVSA-N
MW612.09 g/mol
LogP6.34
Rot. Bonds8

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

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433564) has the molecular formula C28H30ClF4N5O2S and a molecular weight of 612.09 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433564
Molecular FormulaC28H30ClF4N5O2S
Molecular Weight612.09 g/mol
Exact Mass611.17
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C3(C(F)(F)F)CC3)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C28H30ClF4N5O2S/c1-38(2)24-13-18(17-4-3-5-19(12-17)27(9-10-27)28(31,32)33)6-7-22(24)36-23-15-21(30)25(14-20(23)29)41(39,40)37-26-8-11-34-16-35-26/h3-5,8,11-12,14-16,18,22,24,36H,6-7,9-10,13H2,1-2H3,(H,34,35,37)/t18-,22-,24-/m0/s1
InChIKeyAANYVZGXONRJOL-OEOAZWSVSA-N
XLogP6.34
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.09
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]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-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433564) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C3(C(F)(F)F)CC3)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-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is AANYVZGXONRJOL-OEOAZWSVSA-N. The full InChI is InChI=1S/C28H30ClF4N5O2S/c1-38(2)24-13-18(17-4-3-5-19(12-17)27(9-10-27)28(31,32)33)6-7-22(24)36-23-15-21(30)25(14-20(23)29)41(39,40)37-26-8-11-34-16-35-26/h3-5,8,11-12,14-16,18,22,24,36H,6-7,9-10,13H2,1-2H3,(H,34,35,37)/t18-,22-,24-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 612.09 g/mol, XLogP of 6.34, 8 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,4S)-2-(dimethylamino)-4-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).