N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C25H33Cl2N3O5S — CID 100502442

About N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100502442) has the molecular formula C25H33Cl2N3O5S and a molecular weight of 558.53 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 100502442
• Molecular Formula: C25H33Cl2N3O5S
• Molecular Weight: 558.53 g/mol
• Exact Mass: 557.15
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C25H33Cl2N3O5S/c1-5-14-28-25(32)18(2)29(17-19-12-13-20(26)16-21(19)27)24(31)11-8-15-30(36(4,33)34)22-9-6-7-10-23(22)35-3/h6-7,9-10,12-13,16,18H,5,8,11,14-15,17H2,1-4H3,(H,28,32)/t18-/m0/s1
• InChIKey: IBTLXHWMZALQHG-SFHVURJKSA-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 N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100502442) is N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1OC)S(C)(=O)=O.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

The InChIKey is IBTLXHWMZALQHG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33Cl2N3O5S/c1-5-14-28-25(32)18(2)29(17-19-12-13-20(26)16-21(19)27)24(31)11-8-15-30(36(4,33)34)22-9-6-7-10-23(22)35-3/h6-7,9-10,12-13,16,18H,5,8,11,14-15,17H2,1-4H3,(H,28,32)/t18-/m0/s1.

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide?

N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-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 N-[(2,4-dichlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100502442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).