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

C32H39Cl2N3O5S — CID 133255829

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

N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 133255829) has the molecular formula C32H39Cl2N3O5S and a molecular weight of 648.65 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 133255829
• Molecular Formula: C32H39Cl2N3O5S
• Molecular Weight: 648.65 g/mol
• Exact Mass: 647.20
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O
• InChI: InChI=1S/C32H39Cl2N3O5S/c1-4-19-35-32(39)29(21-24-12-7-6-8-13-24)36(23-25-17-18-26(33)22-27(25)34)31(38)16-11-20-37(43(3,40)41)28-14-9-10-15-30(28)42-5-2/h6-10,12-15,17-18,22,29H,4-5,11,16,19-21,23H2,1-3H3,(H,35,39)
• InChIKey: MOBXODQFUOWLPD-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	6.10
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-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 133255829) is N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccccc1OCC)S(C)(=O)=O.

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

The InChIKey is MOBXODQFUOWLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N3O5S/c1-4-19-35-32(39)29(21-24-12-7-6-8-13-24)36(23-25-17-18-26(33)22-27(25)34)31(38)16-11-20-37(43(3,40)41)28-14-9-10-15-30(28)42-5-2/h6-10,12-15,17-18,22,29H,4-5,11,16,19-21,23H2,1-3H3,(H,35,39).

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

N-[(2,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 648.65 g/mol, XLogP of 6.10, 16 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-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133255829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).