2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide

C24H31ClN4O7S — CID 132688661

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

2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132688661) has the molecular formula C24H31ClN4O7S and a molecular weight of 555.05 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132688661
• Molecular Formula: C24H31ClN4O7S
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C24H31ClN4O7S/c1-6-20(24(31)26-16(2)3)27(14-17-9-7-8-10-19(17)25)23(30)15-28(37(5,34)35)21-13-18(29(32)33)11-12-22(21)36-4/h7-13,16,20H,6,14-15H2,1-5H3,(H,26,31)
• InChIKey: QEUNBYIRABSSOF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	3.35
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-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 132688661) is 2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.

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

The InChIKey is QEUNBYIRABSSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O7S/c1-6-20(24(31)26-16(2)3)27(14-17-9-7-8-10-19(17)25)23(30)15-28(37(5,34)35)21-13-18(29(32)33)11-12-22(21)36-4/h7-13,16,20H,6,14-15H2,1-5H3,(H,26,31).

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

2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 555.05 g/mol, XLogP of 3.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132688661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).