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

C25H33Cl2N3O5S — CID 100520979

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

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100520979) has the molecular formula C25H33Cl2N3O5S and a molecular weight of 558.53 g/mol. Its IUPAC name is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 100520979
• Molecular Formula: C25H33Cl2N3O5S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 557.15
• IUPAC Name: 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C25H33Cl2N3O5S/c1-5-13-28-25(32)18(2)29(17-19-8-6-9-21(15-19)35-3)24(31)10-7-14-30(36(4,33)34)23-16-20(26)11-12-22(23)27/h6,8-9,11-12,15-16,18H,5,7,10,13-14,17H2,1-4H3,(H,28,32)/t18-/m1/s1
• InChIKey: MVMDKHUFNYENEG-GOSISDBHSA-N
• XLogP: 4.49
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	4.49
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-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100520979) is 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.

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

The InChIKey is MVMDKHUFNYENEG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33Cl2N3O5S/c1-5-13-28-25(32)18(2)29(17-19-8-6-9-21(15-19)35-3)24(31)10-7-14-30(36(4,33)34)23-16-20(26)11-12-22(23)27/h6,8-9,11-12,15-16,18H,5,7,10,13-14,17H2,1-4H3,(H,28,32)/t18-/m1/s1.

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

4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 558.53 g/mol, XLogP of 4.49, 13 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-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100520979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).