3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C32H31ClF3N3O4S — CID 10416762

About 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 10416762) has the molecular formula C32H31ClF3N3O4S and a molecular weight of 646.13 g/mol. Its IUPAC name is 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
• PubChem CID: 10416762
• Molecular Formula: C32H31ClF3N3O4S
• Molecular Weight: 646.13 g/mol
• Exact Mass: 645.17
• IUPAC Name: 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
• SMILES: CS(=O)(=O)N(c1ccc(Cl)cc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C32H31ClF3N3O4S/c1-44(42,43)39(27-15-13-26(33)14-16-27)28-12-6-10-24(19-28)31(41)38-29(18-22-7-3-2-4-8-22)30(40)21-37-20-23-9-5-11-25(17-23)32(34,35)36/h2-17,19,29-30,37,40H,18,20-21H2,1H3,(H,38,41)/t29-,30+/m0/s1
• InChIKey: RYVLURYPPZADLD-XZWHSSHBSA-N
• XLogP: 5.95
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.13
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The IUPAC name of 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 10416762) is 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

What is the SMILES notation for 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The canonical SMILES for 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is CS(=O)(=O)N(c1ccc(Cl)cc1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The InChIKey is RYVLURYPPZADLD-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H31ClF3N3O4S/c1-44(42,43)39(27-15-13-26(33)14-16-27)28-12-6-10-24(19-28)31(41)38-29(18-22-7-3-2-4-8-22)30(40)21-37-20-23-9-5-11-25(17-23)32(34,35)36/h2-17,19,29-30,37,40H,18,20-21H2,1H3,(H,38,41)/t29-,30+/m0/s1.

What are the key properties of 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 646.13 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 10416762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).