4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C31H37Cl2N3O5S — CID 100549120

About 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100549120) has the molecular formula C31H37Cl2N3O5S and a molecular weight of 634.63 g/mol. Its IUPAC name is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100549120
• Molecular Formula: C31H37Cl2N3O5S
• Molecular Weight: 634.63 g/mol
• Exact Mass: 633.18
• IUPAC Name: 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1cccc(CN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C31H37Cl2N3O5S/c1-22(2)34-31(38)29(19-23-10-6-5-7-11-23)35(21-24-12-8-13-26(18-24)41-3)30(37)14-9-17-36(42(4,39)40)28-20-25(32)15-16-27(28)33/h5-8,10-13,15-16,18,20,22,29H,9,14,17,19,21H2,1-4H3,(H,34,38)/t29-/m0/s1
• InChIKey: MINLCVKVEFXTMW-LJAQVGFWSA-N
• XLogP: 5.71
• 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	634.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100549120) is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1cccc(CN(C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1.

What is the InChIKey of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is MINLCVKVEFXTMW-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37Cl2N3O5S/c1-22(2)34-31(38)29(19-23-10-6-5-7-11-23)35(21-24-12-8-13-26(18-24)41-3)30(37)14-9-17-36(42(4,39)40)28-20-25(32)15-16-27(28)33/h5-8,10-13,15-16,18,20,22,29H,9,14,17,19,21H2,1-4H3,(H,34,38)/t29-/m0/s1.

What are the key properties of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 634.63 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100549120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).