4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide

C23H27Cl3N2O2S — CID 100502735

About 4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 100502735) has the molecular formula C23H27Cl3N2O2S and a molecular weight of 501.91 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• PubChem CID: 100502735
• Molecular Formula: C23H27Cl3N2O2S
• Molecular Weight: 501.91 g/mol
• Exact Mass: 500.09
• IUPAC Name: 4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
• SMILES: CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1
• InChI: InChI=1S/C23H27Cl3N2O2S/c1-3-12-27-23(30)16(2)28(15-17-6-7-19(25)14-21(17)26)22(29)5-4-13-31-20-10-8-18(24)9-11-20/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,27,30)/t16-/m1/s1
• InChIKey: KDEUXOFQPVFPBN-MRXNPFEDSA-N
• XLogP: 6.46
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.91
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 100502735) is 4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide.

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

The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCSc1ccc(Cl)cc1.

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

The InChIKey is KDEUXOFQPVFPBN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27Cl3N2O2S/c1-3-12-27-23(30)16(2)28(15-17-6-7-19(25)14-21(17)26)22(29)5-4-13-31-20-10-8-18(24)9-11-20/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,27,30)/t16-/m1/s1.

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

4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 501.91 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfanyl-N-[(2,4-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100502735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).