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

C35H38Cl2F3N5O4S — CID 167488361

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

2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488361) has the molecular formula C35H38Cl2F3N5O4S and a molecular weight of 752.69 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
• PubChem CID: 167488361
• Molecular Formula: C35H38Cl2F3N5O4S
• Molecular Weight: 752.69 g/mol
• Exact Mass: 751.20
• IUPAC Name: 2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(Cl)cc(N3CCC[C@](CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc2Cl)c(OC)c1
• InChI: InChI=1S/C35H38Cl2F3N5O4S/c1-43(2)34(14-11-24-7-5-8-26(17-24)35(38,39)40)13-6-16-44(22-34)27-18-29(36)33(30(37)19-27)50(46,47)45(32-12-15-41-23-42-32)21-25-9-10-28(48-3)20-31(25)49-4/h5,7-10,12,15,17-20,23H,6,11,13-14,16,21-22H2,1-4H3/t34-/m1/s1
• InChIKey: YJRREIUBQFORTQ-UUWRZZSWSA-N
• XLogP: 7.75
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.69
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488361) is 2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

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

The canonical SMILES for 2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is COc1ccc(CN(c2ccncn2)S(=O)(=O)c2c(Cl)cc(N3CCC[C@](CCc4cccc(C(F)(F)F)c4)(N(C)C)C3)cc2Cl)c(OC)c1.

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

The InChIKey is YJRREIUBQFORTQ-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H38Cl2F3N5O4S/c1-43(2)34(14-11-24-7-5-8-26(17-24)35(38,39)40)13-6-16-44(22-34)27-18-29(36)33(30(37)19-27)50(46,47)45(32-12-15-41-23-42-32)21-25-9-10-28(48-3)20-31(25)49-4/h5,7-10,12,15,17-20,23H,6,11,13-14,16,21-22H2,1-4H3/t34-/m1/s1.

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

2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 752.69 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(3S)-3-(dimethylamino)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).