4-isocyanatobenzenesulfonamide

C7H6N2O3S — CID 21494023

IUPAC4-isocyanatobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C7H6N2O3S/c8-13(11,12)7-3-1-6(2-4-7)9-5-10/h1-4H,(H2,8,11,12)
InChIKeyIYSAYSBNKDUNKZ-UHFFFAOYSA-N
MW198.20 g/mol
LogP0.30
Rot. Bonds2

About 4-isocyanatobenzenesulfonamide

4-isocyanatobenzenesulfonamide (PubChem CID 21494023) has the molecular formula C7H6N2O3S and a molecular weight of 198.20 g/mol. Its IUPAC name is 4-isocyanatobenzenesulfonamide.

Molecular Properties

Compound Name4-isocyanatobenzenesulfonamide
PubChem CID21494023
Molecular FormulaC7H6N2O3S
Molecular Weight198.20 g/mol
Exact Mass198.01
IUPAC Name4-isocyanatobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C7H6N2O3S/c8-13(11,12)7-3-1-6(2-4-7)9-5-10/h1-4H,(H2,8,11,12)
InChIKeyIYSAYSBNKDUNKZ-UHFFFAOYSA-N
XLogP0.30
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-isocyanatobenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(4-isothiocyanatophenyl)sulfonylamino]benzenesulfonamide
CID 86053947
4-azidobenzenesulfonamide
CID 3558590
N'-isocyanato-1-(4-isocyanatophenyl)sulfonylethane-1,2-diamine
CID 141039942
(4-isocyanatophenyl)methanamine
CID 159976102
4-isocyanato-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 11334929
(15N)isocyanatobenzene
CID 71309417
1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
CID 88516958
4-isocyanato-N-(4-isocyanatophenyl)aniline
CID 15607500
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
4-aminobenzenesulfonamide;2-(4-sulfamoylphenyl)guanidine
CID 69140999
CID 159358457
CID 159358457
isocyanatobenzene;sulfuryl diisocyanate
CID 87082915

Frequently Asked Questions

What is the IUPAC name of 4-isocyanatobenzenesulfonamide?
The IUPAC name of 4-isocyanatobenzenesulfonamide (CID 21494023) is 4-isocyanatobenzenesulfonamide.
What is the SMILES notation for 4-isocyanatobenzenesulfonamide?
The canonical SMILES for 4-isocyanatobenzenesulfonamide is NS(=O)(=O)c1ccc(N=C=O)cc1.
What is the InChIKey of 4-isocyanatobenzenesulfonamide?
The InChIKey is IYSAYSBNKDUNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3S/c8-13(11,12)7-3-1-6(2-4-7)9-5-10/h1-4H,(H2,8,11,12).
What are the key properties of 4-isocyanatobenzenesulfonamide?
4-isocyanatobenzenesulfonamide has a molecular weight of 198.20 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatobenzenesulfonamide is sourced from PubChem (CID 21494023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).