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

C23H21ClN4O6S — CID 69226990

IUPAC3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(C(CCCl)S(N)(=O)=O)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H21ClN4O6S/c1-34-21-12-14(4-7-20(21)28(30)31)13-2-5-16-18(10-13)26-17-6-3-15(11-19(17)27-23(16)29)22(8-9-24)35(25,32)33/h2-7,10-12,22,26H,8-9H2,1H3,(H,27,29)(H2,25,32,33)
InChIKeyFYWKRSLJIZUCET-UHFFFAOYSA-N
MW516.96 g/mol
LogP4.54
Rot. Bonds7

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

3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide (PubChem CID 69226990) has the molecular formula C23H21ClN4O6S and a molecular weight of 516.96 g/mol. Its IUPAC name is 3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide
PubChem CID69226990
Molecular FormulaC23H21ClN4O6S
Molecular Weight516.96 g/mol
Exact Mass516.09
IUPAC Name3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(C(CCCl)S(N)(=O)=O)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H21ClN4O6S/c1-34-21-12-14(4-7-20(21)28(30)31)13-2-5-16-18(10-13)26-17-6-3-15(11-19(17)27-23(16)29)22(8-9-24)35(25,32)33/h2-7,10-12,22,26H,8-9H2,1H3,(H,27,29)(H2,25,32,33)
InChIKeyFYWKRSLJIZUCET-UHFFFAOYSA-N
XLogP4.54
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.96
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide (CID 69226990) is 3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide is COc1cc(-c2ccc3c(c2)Nc2ccc(C(CCCl)S(N)(=O)=O)cc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide?
The InChIKey is FYWKRSLJIZUCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O6S/c1-34-21-12-14(4-7-20(21)28(30)31)13-2-5-16-18(10-13)26-17-6-3-15(11-19(17)27-23(16)29)22(8-9-24)35(25,32)33/h2-7,10-12,22,26H,8-9H2,1H3,(H,27,29)(H2,25,32,33).
What are the key properties of 3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide?
3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-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-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 69226990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).