4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate

C8H9NO4S — CID 141397205

IUPAC4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate
SMILESCc1ccc(S(=O)(=O)N=C=O)cc1.O
InChIInChI=1S/C8H7NO3S.H2O/c1-7-2-4-8(5-3-7)13(11,12)9-6-10;/h2-5H,1H3;1H2
InChIKeyWSJLPLVYYMWUDN-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.19
Rot. Bonds2

About 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate

4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate (PubChem CID 141397205) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate.

Molecular Properties

Compound Name4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate
PubChem CID141397205
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate
SMILESCc1ccc(S(=O)(=O)N=C=O)cc1.O
InChIInChI=1S/C8H7NO3S.H2O/c1-7-2-4-8(5-3-7)13(11,12)9-6-10;/h2-5H,1H3;1H2
InChIKeyWSJLPLVYYMWUDN-UHFFFAOYSA-N
XLogP0.19
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(oxomethylidene)benzenesulfonamide
CID 154122066
1-carbamothioyl-3-(4-methylphenyl)sulfonylurea;4-methyl-N-(oxomethylidene)benzenesulfonamide;thiourea
CID 161247510
4-fluoro-3-methyl-N-(oxomethylidene)benzenesulfonamide
CID 82078542
4-isothiocyanato-3-methyl-N-(oxomethylidene)benzenesulfonamide
CID 22182815
2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide
CID 15232647
4-methylbenzenesulfonohydrazide;2-methyl-N-(oxomethylidene)benzenesulfonamide
CID 87849852
4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide
CID 114770545
1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
CID 88516958
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
2,4,6-trimethyl-N-(oxomethylidene)benzenesulfonamide
CID 82080794
N-diazo-4-methylbenzenesulfonamide
CID 13661
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate?
The IUPAC name of 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate (CID 141397205) is 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate.
What is the SMILES notation for 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate?
The canonical SMILES for 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate is Cc1ccc(S(=O)(=O)N=C=O)cc1.O.
What is the InChIKey of 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate?
The InChIKey is WSJLPLVYYMWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S.H2O/c1-7-2-4-8(5-3-7)13(11,12)9-6-10;/h2-5H,1H3;1H2.
What are the key properties of 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate?
4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate has a molecular weight of 215.23 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(oxomethylidene)benzenesulfonamide;hydrate is sourced from PubChem (CID 141397205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).