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

C31H37Cl2N3O4S — CID 133150670

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

N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133150670) has the molecular formula C31H37Cl2N3O4S and a molecular weight of 618.63 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133150670
• Molecular Formula: C31H37Cl2N3O4S
• Molecular Weight: 618.63 g/mol
• Exact Mass: 617.19
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: Cc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C31H37Cl2N3O4S/c1-22(2)34-31(38)29(19-24-11-6-5-7-12-24)35(21-25-15-16-26(32)20-28(25)33)30(37)14-9-17-36(41(4,39)40)27-13-8-10-23(3)18-27/h5-8,10-13,15-16,18,20,22,29H,9,14,17,19,21H2,1-4H3,(H,34,38)
• InChIKey: XPJPWYWLICLQFV-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133150670) is N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is Cc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1.

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

The InChIKey is XPJPWYWLICLQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N3O4S/c1-22(2)34-31(38)29(19-24-11-6-5-7-12-24)35(21-25-15-16-26(32)20-28(25)33)30(37)14-9-17-36(41(4,39)40)27-13-8-10-23(3)18-27/h5-8,10-13,15-16,18,20,22,29H,9,14,17,19,21H2,1-4H3,(H,34,38).

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

N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 618.63 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133150670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).