N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide

C29H24N4O7S — CID 69216381

About N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 69216381) has the molecular formula C29H24N4O7S and a molecular weight of 572.60 g/mol. Its IUPAC name is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide
• PubChem CID: 69216381
• Molecular Formula: C29H24N4O7S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.14
• IUPAC Name: N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide
• SMILES: COc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)Cc4ccc(S(C)(=O)=O)cc4)cc2NC3=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H24N4O7S/c1-40-27-15-19(6-12-26(27)33(36)37)18-5-10-22-24(14-18)31-23-11-7-20(16-25(23)32-29(22)35)30-28(34)13-17-3-8-21(9-4-17)41(2,38)39/h3-12,14-16,31H,13H2,1-2H3,(H,30,34)(H,32,35)
• InChIKey: CQSPIUGRCDMZST-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 156.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide?

The IUPAC name of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 69216381) is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide.

What is the SMILES notation for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide?

The canonical SMILES for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide is COc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)Cc4ccc(S(C)(=O)=O)cc4)cc2NC3=O)ccc1[N+](=O)[O-].

What is the InChIKey of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide?

The InChIKey is CQSPIUGRCDMZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O7S/c1-40-27-15-19(6-12-26(27)33(36)37)18-5-10-22-24(14-18)31-23-11-7-20(16-25(23)32-29(22)35)30-28(34)13-17-3-8-21(9-4-17)41(2,38)39/h3-12,14-16,31H,13H2,1-2H3,(H,30,34)(H,32,35).

What are the key properties of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide?

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 572.60 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 69216381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).