N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide

C30H35ClN4O6S — CID 133258543

About N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133258543) has the molecular formula C30H35ClN4O6S and a molecular weight of 615.15 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133258543
• Molecular Formula: C30H35ClN4O6S
• Molecular Weight: 615.15 g/mol
• Exact Mass: 614.20
• IUPAC Name: N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
• InChI: InChI=1S/C30H35ClN4O6S/c1-4-5-17-32-30(37)28(18-23-11-7-6-8-12-23)33(20-24-13-9-10-14-26(24)31)29(36)21-34(42(3,40)41)27-19-25(35(38)39)16-15-22(27)2/h6-16,19,28H,4-5,17-18,20-21H2,1-3H3,(H,32,37)
• InChIKey: NZQMRWHWSJAUEO-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.15
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide (CID 133258543) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.

What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is NZQMRWHWSJAUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O6S/c1-4-5-17-32-30(37)28(18-23-11-7-6-8-12-23)33(20-24-13-9-10-14-26(24)31)29(36)21-34(42(3,40)41)27-19-25(35(38)39)16-15-22(27)2/h6-16,19,28H,4-5,17-18,20-21H2,1-3H3,(H,32,37).

What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide?

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 615.15 g/mol, XLogP of 4.88, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).