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

C36H30N4O8S — CID 118072104

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

N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide (PubChem CID 118072104) has the molecular formula C36H30N4O8S and a molecular weight of 678.72 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide
• PubChem CID: 118072104
• Molecular Formula: C36H30N4O8S
• Molecular Weight: 678.72 g/mol
• Exact Mass: 678.18
• IUPAC Name: N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide
• SMILES: COc1cc(-c2ccc3c(c2)Nc2ccc(C(CCNC(=O)c4ccccc4O)S(=O)(=O)c4ccccc4)cc2NC3=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C36H30N4O8S/c1-48-33-21-23(13-16-31(33)40(44)45)22-11-14-26-29(19-22)38-28-15-12-24(20-30(28)39-36(26)43)34(49(46,47)25-7-3-2-4-8-25)17-18-37-35(42)27-9-5-6-10-32(27)41/h2-16,19-21,34,38,41H,17-18H2,1H3,(H,37,42)(H,39,43)
• InChIKey: QCWLKQRLMCVCSW-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 176.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide?

The IUPAC name of N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide (CID 118072104) is N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide.

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

The canonical SMILES for N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide is COc1cc(-c2ccc3c(c2)Nc2ccc(C(CCNC(=O)c4ccccc4O)S(=O)(=O)c4ccccc4)cc2NC3=O)ccc1[N+](=O)[O-].

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

The InChIKey is QCWLKQRLMCVCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O8S/c1-48-33-21-23(13-16-31(33)40(44)45)22-11-14-26-29(19-22)38-28-15-12-24(20-30(28)39-36(26)43)34(49(46,47)25-7-3-2-4-8-25)17-18-37-35(42)27-9-5-6-10-32(27)41/h2-16,19-21,34,38,41H,17-18H2,1H3,(H,37,42)(H,39,43).

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

N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide has a molecular weight of 678.72 g/mol, XLogP of 6.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(benzenesulfonyl)-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 118072104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).