4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C35H37ClF5N5O4S — CID 167488397

About 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488397) has the molecular formula C35H37ClF5N5O4S and a molecular weight of 754.22 g/mol. Its IUPAC name is 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 167488397
• Molecular Formula: C35H37ClF5N5O4S
• Molecular Weight: 754.22 g/mol
• Exact Mass: 753.22
• IUPAC Name: 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(N3CCC[C@](CCc4ccc(Cl)c(C(F)(F)F)c4)(N(C)C)C3)cc2F)c(OC)c1
• InChI: InChI=1S/C35H37ClF5N5O4S/c1-44(2)34(13-10-23-6-9-28(36)27(16-23)35(39,40)41)12-5-15-45(21-34)25-17-29(37)33(30(38)18-25)51(47,48)46(32-11-14-42-22-43-32)20-24-7-8-26(49-3)19-31(24)50-4/h6-9,11,14,16-19,22H,5,10,12-13,15,20-21H2,1-4H3/t34-/m1/s1
• InChIKey: RNGPRHXBRCXSQR-UUWRZZSWSA-N
• XLogP: 7.37
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.22
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The IUPAC name of 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488397) is 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

What is the SMILES notation for 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The canonical SMILES for 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(F)cc(N3CCC[C@](CCc4ccc(Cl)c(C(F)(F)F)c4)(N(C)C)C3)cc2F)c(OC)c1.

What is the InChIKey of 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

The InChIKey is RNGPRHXBRCXSQR-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H37ClF5N5O4S/c1-44(2)34(13-10-23-6-9-28(36)27(16-23)35(39,40)41)12-5-15-45(21-34)25-17-29(37)33(30(38)18-25)51(47,48)46(32-11-14-42-22-43-32)20-24-7-8-26(49-3)19-31(24)50-4/h6-9,11,14,16-19,22H,5,10,12-13,15,20-21H2,1-4H3/t34-/m1/s1.

What are the key properties of 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?

4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 754.22 g/mol, XLogP of 7.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-3-(dimethylamino)piperidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).