4-(benzenesulfonyl)-1-diazobutan-2-one

C10H10N2O3S — CID 158126969

IUPAC4-(benzenesulfonyl)-1-diazobutan-2-one
SMILES[N-]=[N+]=CC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10N2O3S/c11-12-8-9(13)6-7-16(14,15)10-4-2-1-3-5-10/h1-5,8H,6-7H2
InChIKeyBNWDRNPLMVKGJK-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.72
Rot. Bonds5

About 4-(benzenesulfonyl)-1-diazobutan-2-one

4-(benzenesulfonyl)-1-diazobutan-2-one (PubChem CID 158126969) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-1-diazobutan-2-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-1-diazobutan-2-one
PubChem CID158126969
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name4-(benzenesulfonyl)-1-diazobutan-2-one
SMILES[N-]=[N+]=CC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10N2O3S/c11-12-8-9(13)6-7-16(14,15)10-4-2-1-3-5-10/h1-5,8H,6-7H2
InChIKeyBNWDRNPLMVKGJK-UHFFFAOYSA-N
XLogP0.72
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(benzenesulfonyl)-1-diazobutan-2-one 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 4-(benzenesulfonyl)-1-diazobutan-2-one?
The IUPAC name of 4-(benzenesulfonyl)-1-diazobutan-2-one (CID 158126969) is 4-(benzenesulfonyl)-1-diazobutan-2-one.
What is the SMILES notation for 4-(benzenesulfonyl)-1-diazobutan-2-one?
The canonical SMILES for 4-(benzenesulfonyl)-1-diazobutan-2-one is [N-]=[N+]=CC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-1-diazobutan-2-one?
The InChIKey is BNWDRNPLMVKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c11-12-8-9(13)6-7-16(14,15)10-4-2-1-3-5-10/h1-5,8H,6-7H2.
What are the key properties of 4-(benzenesulfonyl)-1-diazobutan-2-one?
4-(benzenesulfonyl)-1-diazobutan-2-one has a molecular weight of 238.27 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-1-diazobutan-2-one is sourced from PubChem (CID 158126969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).