4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C31H37ClFN3O5S — CID 125070959

About 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125070959) has the molecular formula C31H37ClFN3O5S and a molecular weight of 618.17 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125070959
• Molecular Formula: C31H37ClFN3O5S
• Molecular Weight: 618.17 g/mol
• Exact Mass: 617.21
• IUPAC Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C31H37ClFN3O5S/c1-22(2)34-31(38)28(19-23-11-6-5-7-12-23)35(21-24-13-8-9-14-27(24)33)30(37)15-10-18-36(42(4,39)40)25-16-17-29(41-3)26(32)20-25/h5-9,11-14,16-17,20,22,28H,10,15,18-19,21H2,1-4H3,(H,34,38)/t28-/m1/s1
• InChIKey: PRQCQLJQJUZRCU-MUUNZHRXSA-N
• XLogP: 5.20
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.17
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125070959) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1Cl.

What is the InChIKey of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is PRQCQLJQJUZRCU-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H37ClFN3O5S/c1-22(2)34-31(38)28(19-23-11-6-5-7-12-23)35(21-24-13-8-9-14-27(24)33)30(37)15-10-18-36(42(4,39)40)25-16-17-29(41-3)26(32)20-25/h5-9,11-14,16-17,20,22,28H,10,15,18-19,21H2,1-4H3,(H,34,38)/t28-/m1/s1.

What are the key properties of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 618.17 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125070959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).