2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

C27H30N4O5S — CID 43893293

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (PubChem CID 43893293) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
• PubChem CID: 43893293
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide
• SMILES: CC1CCCN(c2ccc(CNC(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)cc2)C1
• InChI: InChI=1S/C27H30N4O5S/c1-21-7-6-16-29(19-21)23-14-12-22(13-15-23)18-28-27(32)20-30(24-8-5-9-25(17-24)31(33)34)37(35,36)26-10-3-2-4-11-26/h2-5,8-15,17,21H,6-7,16,18-20H2,1H3,(H,28,32)
• InChIKey: JBAHLTAFTLWIBZ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide (CID 43893293) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is CC1CCCN(c2ccc(CNC(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)cc2)C1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

The InChIKey is JBAHLTAFTLWIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-21-7-6-16-29(19-21)23-14-12-22(13-15-23)18-28-27(32)20-30(24-8-5-9-25(17-24)31(33)34)37(35,36)26-10-3-2-4-11-26/h2-5,8-15,17,21H,6-7,16,18-20H2,1H3,(H,28,32).

What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide?

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide has a molecular weight of 522.63 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 43893293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).