(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C31H29ClN4O6S — CID 100693146

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100693146) has the molecular formula C31H29ClN4O6S and a molecular weight of 621.12 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100693146
• Molecular Formula: C31H29ClN4O6S
• Molecular Weight: 621.12 g/mol
• Exact Mass: 620.15
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H29ClN4O6S/c1-33-31(38)29(19-23-11-4-2-5-12-23)34(21-24-13-8-9-18-28(24)32)30(37)22-35(25-14-10-15-26(20-25)36(39)40)43(41,42)27-16-6-3-7-17-27/h2-18,20,29H,19,21-22H2,1H3,(H,33,38)/t29-/m1/s1
• InChIKey: OCVVPJOEJCTLMI-GDLZYMKVSA-N
• XLogP: 4.83
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.12
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100693146) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is OCVVPJOEJCTLMI-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29ClN4O6S/c1-33-31(38)29(19-23-11-4-2-5-12-23)34(21-24-13-8-9-18-28(24)32)30(37)22-35(25-14-10-15-26(20-25)36(39)40)43(41,42)27-16-6-3-7-17-27/h2-18,20,29H,19,21-22H2,1H3,(H,33,38)/t29-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 621.12 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100693146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).