2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide

C26H32ClN3O4S — CID 132621846

About 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide

2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 132621846) has the molecular formula C26H32ClN3O4S and a molecular weight of 518.08 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 132621846
• Molecular Formula: C26H32ClN3O4S
• Molecular Weight: 518.08 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
• SMILES: CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H32ClN3O4S/c1-2-24(26(32)28-22-6-4-3-5-7-22)29(16-19-8-12-21(27)13-9-19)25(31)18-35-17-20-10-14-23(15-11-20)30(33)34/h8-15,22,24H,2-7,16-18H2,1H3,(H,28,32)
• InChIKey: DDKIFVNAOMZYSS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.08
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide (CID 132621846) is 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide?

The InChIKey is DDKIFVNAOMZYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4S/c1-2-24(26(32)28-22-6-4-3-5-7-22)29(16-19-8-12-21(27)13-9-19)25(31)18-35-17-20-10-14-23(15-11-20)30(33)34/h8-15,22,24H,2-7,16-18H2,1H3,(H,28,32).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide?

2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 518.08 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132621846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).