2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione

C15H11N3O6S — CID 24767348

IUPAC2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione
SMILESO=C1Cc2ccccc2C(=O)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C15H11N3O6S/c19-14-9-10-3-1-2-4-13(10)15(20)17(16-14)25(23,24)12-7-5-11(6-8-12)18(21)22/h1-8H,9H2,(H,16,19)
InChIKeyPCYZWLDKGDSSJU-UHFFFAOYSA-N
MW361.34 g/mol
LogP1.01
Rot. Bonds3

About 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione

2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione (PubChem CID 24767348) has the molecular formula C15H11N3O6S and a molecular weight of 361.34 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione
PubChem CID24767348
Molecular FormulaC15H11N3O6S
Molecular Weight361.34 g/mol
Exact Mass361.04
IUPAC Name2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione
SMILESO=C1Cc2ccccc2C(=O)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C15H11N3O6S/c19-14-9-10-3-1-2-4-13(10)15(20)17(16-14)25(23,24)12-7-5-11(6-8-12)18(21)22/h1-8H,9H2,(H,16,19)
InChIKeyPCYZWLDKGDSSJU-UHFFFAOYSA-N
XLogP1.01
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione 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 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione?
The IUPAC name of 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione (CID 24767348) is 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione.
What is the SMILES notation for 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione?
The canonical SMILES for 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione is O=C1Cc2ccccc2C(=O)N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione?
The InChIKey is PCYZWLDKGDSSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6S/c19-14-9-10-3-1-2-4-13(10)15(20)17(16-14)25(23,24)12-7-5-11(6-8-12)18(21)22/h1-8H,9H2,(H,16,19).
What are the key properties of 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione?
2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione has a molecular weight of 361.34 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione is sourced from PubChem (CID 24767348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).