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

C26H35Cl2N3O5S — CID 132691907

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

N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132691907) has the molecular formula C26H35Cl2N3O5S and a molecular weight of 572.56 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 132691907
• Molecular Formula: C26H35Cl2N3O5S
• Molecular Weight: 572.56 g/mol
• Exact Mass: 571.17
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-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(c1ccccc1OCC)S(C)(=O)=O
• InChI: InChI=1S/C26H35Cl2N3O5S/c1-5-15-29-26(33)19(3)30(18-20-13-14-21(27)22(28)17-20)25(32)12-9-16-31(37(4,34)35)23-10-7-8-11-24(23)36-6-2/h7-8,10-11,13-14,17,19H,5-6,9,12,15-16,18H2,1-4H3,(H,29,33)
• InChIKey: VTINWZUVFMKBBP-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132691907) is N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-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(c1ccccc1OCC)S(C)(=O)=O.

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

The InChIKey is VTINWZUVFMKBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O5S/c1-5-15-29-26(33)19(3)30(18-20-13-14-21(27)22(28)17-20)25(32)12-9-16-31(37(4,34)35)23-10-7-8-11-24(23)36-6-2/h7-8,10-11,13-14,17,19H,5-6,9,12,15-16,18H2,1-4H3,(H,29,33).

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

N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 572.56 g/mol, XLogP of 4.88, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132691907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).