2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide

C23H29ClN4O7S — CID 132686340

About 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide

2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132686340) has the molecular formula C23H29ClN4O7S and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide
• PubChem CID: 132686340
• Molecular Formula: C23H29ClN4O7S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.14
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide
• SMILES: CCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C23H29ClN4O7S/c1-5-19(23(30)25-6-2)26(14-16-7-9-17(24)10-8-16)22(29)15-27(36(4,33)34)20-13-18(28(31)32)11-12-21(20)35-3/h7-13,19H,5-6,14-15H2,1-4H3,(H,25,30)
• InChIKey: SEIZXWCDQXJCGR-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide (CID 132686340) is 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide?

The InChIKey is SEIZXWCDQXJCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O7S/c1-5-19(23(30)25-6-2)26(14-16-7-9-17(24)10-8-16)22(29)15-27(36(4,33)34)20-13-18(28(31)32)11-12-21(20)35-3/h7-13,19H,5-6,14-15H2,1-4H3,(H,25,30).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide?

2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide has a molecular weight of 541.03 g/mol, XLogP of 2.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132686340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).