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

C22H27ClN4O7S — CID 132684092

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

2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132684092) has the molecular formula C22H27ClN4O7S and a molecular weight of 527.00 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylbutanamide
• PubChem CID: 132684092
• Molecular Formula: C22H27ClN4O7S
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.13
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylbutanamide
• SMILES: CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
• InChI: InChI=1S/C22H27ClN4O7S/c1-5-18(22(29)24-2)25(13-15-6-8-16(23)9-7-15)21(28)14-26(35(4,32)33)19-12-17(27(30)31)10-11-20(19)34-3/h6-12,18H,5,13-14H2,1-4H3,(H,24,29)
• InChIKey: WCJGZXZNYSHRDK-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	2.58
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-methylbutanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylbutanamide (CID 132684092) is 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylbutanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)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-methylbutanamide?

The InChIKey is WCJGZXZNYSHRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O7S/c1-5-18(22(29)24-2)25(13-15-6-8-16(23)9-7-15)21(28)14-26(35(4,32)33)19-12-17(27(30)31)10-11-20(19)34-3/h6-12,18H,5,13-14H2,1-4H3,(H,24,29).

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

2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 527.00 g/mol, XLogP of 2.58, 11 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-methylbutanamide is sourced from PubChem (CID 132684092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).