N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C32H39Cl2N3O5S — CID 125072145

About N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 125072145) has the molecular formula C32H39Cl2N3O5S and a molecular weight of 648.65 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 125072145
• Molecular Formula: C32H39Cl2N3O5S
• Molecular Weight: 648.65 g/mol
• Exact Mass: 647.20
• IUPAC Name: N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CCOc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1
• InChI: InChI=1S/C32H39Cl2N3O5S/c1-5-42-26-18-16-25(17-19-26)37(43(4,40)41)20-10-15-31(38)36(22-27-28(33)13-9-14-29(27)34)30(32(39)35-23(2)3)21-24-11-7-6-8-12-24/h6-9,11-14,16-19,23,30H,5,10,15,20-22H2,1-4H3,(H,35,39)/t30-/m1/s1
• InChIKey: RDGCFNRTHMQHCD-SSEXGKCCSA-N
• XLogP: 6.10
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• 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-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 125072145) is N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1.

What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is RDGCFNRTHMQHCD-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H39Cl2N3O5S/c1-5-42-26-18-16-25(17-19-26)37(43(4,40)41)20-10-15-31(38)36(22-27-28(33)13-9-14-29(27)34)30(32(39)35-23(2)3)21-24-11-7-6-8-12-24/h6-9,11-14,16-19,23,30H,5,10,15,20-22H2,1-4H3,(H,35,39)/t30-/m1/s1.

What are the key properties of N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 648.65 g/mol, XLogP of 6.10, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 125072145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).