3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide

C23H21ClN4O6S — CID 69227995

About 3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide

3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide (PubChem CID 69227995) has the molecular formula C23H21ClN4O6S and a molecular weight of 516.96 g/mol. Its IUPAC name is 3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
• PubChem CID: 69227995
• Molecular Formula: C23H21ClN4O6S
• Molecular Weight: 516.96 g/mol
• Exact Mass: 516.09
• IUPAC Name: 3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
• SMILES: COc1cc(-c2ccc3c(c2)Nc2cc(C(Cl)CCS(N)(=O)=O)ccc2NC3=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H21ClN4O6S/c1-34-22-12-14(4-7-21(22)28(30)31)13-2-5-16-19(10-13)26-20-11-15(3-6-18(20)27-23(16)29)17(24)8-9-35(25,32)33/h2-7,10-12,17,26H,8-9H2,1H3,(H,27,29)(H2,25,32,33)
• InChIKey: QFEXQFZESNKBRP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 153.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.96
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide?

The IUPAC name of 3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide (CID 69227995) is 3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide.

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

The canonical SMILES for 3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide is COc1cc(-c2ccc3c(c2)Nc2cc(C(Cl)CCS(N)(=O)=O)ccc2NC3=O)ccc1[N+](=O)[O-].

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

The InChIKey is QFEXQFZESNKBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O6S/c1-34-22-12-14(4-7-21(22)28(30)31)13-2-5-16-19(10-13)26-20-11-15(3-6-18(20)27-23(16)29)17(24)8-9-35(25,32)33/h2-7,10-12,17,26H,8-9H2,1H3,(H,27,29)(H2,25,32,33).

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

3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide has a molecular weight of 516.96 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 69227995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).