N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

C24H31Cl2N3O4S — CID 132684576

About N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide

N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132684576) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132684576
• Molecular Formula: C24H31Cl2N3O4S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 527.14
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
• InChI: InChI=1S/C24H31Cl2N3O4S/c1-4-14-27-24(31)18(2)28(17-19-12-13-21(25)22(26)16-19)23(30)11-8-15-29(34(3,32)33)20-9-6-5-7-10-20/h5-7,9-10,12-13,16,18H,4,8,11,14-15,17H2,1-3H3,(H,27,31)
• InChIKey: IZPYFSSHCXSPQB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132684576) is N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.

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

The InChIKey is IZPYFSSHCXSPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-4-14-27-24(31)18(2)28(17-19-12-13-21(25)22(26)16-19)23(30)11-8-15-29(34(3,32)33)20-9-6-5-7-10-20/h5-7,9-10,12-13,16,18H,4,8,11,14-15,17H2,1-3H3,(H,27,31).

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

N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 528.50 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132684576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).