N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide

C28H30ClN3O2S — CID 169181197

About N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide

N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide (PubChem CID 169181197) has the molecular formula C28H30ClN3O2S and a molecular weight of 508.09 g/mol. Its IUPAC name is N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide.

Molecular Properties

• Compound Name: N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide
• PubChem CID: 169181197
• Molecular Formula: C28H30ClN3O2S
• Molecular Weight: 508.09 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide
• SMILES: [H]/N=C(\c1ccccc1)c1cc(Cl)ccc1N(CC(=O)NSc1ccccc1)C(=O)CC(CC)CC
• InChI: InChI=1S/C28H30ClN3O2S/c1-3-20(4-2)17-27(34)32(19-26(33)31-35-23-13-9-6-10-14-23)25-16-15-22(29)18-24(25)28(30)21-11-7-5-8-12-21/h5-16,18,20,30H,3-4,17,19H2,1-2H3,(H,31,33)/b30-28+
• InChIKey: HSABMVGAXUNGGV-SJCQXOIGSA-N
• XLogP: 6.74
• TPSA: 73.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.09
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide?

The IUPAC name of N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide (CID 169181197) is N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide.

What is the SMILES notation for N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide?

The canonical SMILES for N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide is [H]/N=C(\c1ccccc1)c1cc(Cl)ccc1N(CC(=O)NSc1ccccc1)C(=O)CC(CC)CC.

What is the InChIKey of N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide?

The InChIKey is HSABMVGAXUNGGV-SJCQXOIGSA-N. The full InChI is InChI=1S/C28H30ClN3O2S/c1-3-20(4-2)17-27(34)32(19-26(33)31-35-23-13-9-6-10-14-23)25-16-15-22(29)18-24(25)28(30)21-11-7-5-8-12-21/h5-16,18,20,30H,3-4,17,19H2,1-2H3,(H,31,33)/b30-28+.

What are the key properties of N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide?

N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide has a molecular weight of 508.09 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide is sourced from PubChem (CID 169181197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).