N-(oxomethylidene)-1-phenylmethanesulfonamide

C8H7NO3S — CID 14850654

IUPACN-(oxomethylidene)-1-phenylmethanesulfonamide
SMILESO=C=NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C8H7NO3S/c10-7-9-13(11,12)6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyGJRXIEIMPVZSIR-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.85
Rot. Bonds3

About N-(oxomethylidene)-1-phenylmethanesulfonamide

N-(oxomethylidene)-1-phenylmethanesulfonamide (PubChem CID 14850654) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is N-(oxomethylidene)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(oxomethylidene)-1-phenylmethanesulfonamide
PubChem CID14850654
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC NameN-(oxomethylidene)-1-phenylmethanesulfonamide
SMILESO=C=NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C8H7NO3S/c10-7-9-13(11,12)6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyGJRXIEIMPVZSIR-UHFFFAOYSA-N
XLogP0.85
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.85
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

N-oxo-1-phenylmethanesulfonamide
CID 87885271
benzyl-imino-iodo-oxo-λ6-sulfane
CID 174301581
N-(diethyl-λ4-sulfanylidene)-1-phenylmethanesulfonamide
CID 121219437
[(E)-2-benzylsulfonylethenyl]sulfonylmethylbenzene
CID 6158098
cerium(3+);phenylmethanesulfonate
CID 141496553
benzylsulfonylsulfanylsulfonylmethylbenzene
CID 68588123
CID 68896583
CID 68896583
phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
CID 174435213
azane;phenylmethanesulfonamide
CID 67842568
N-benzyl-N-nitroso-1-phenylmethanesulfonamide
CID 19789210
isocyanatobenzene;sulfuryl diisocyanate
CID 87082915

Frequently Asked Questions

What is the IUPAC name of N-(oxomethylidene)-1-phenylmethanesulfonamide?
The IUPAC name of N-(oxomethylidene)-1-phenylmethanesulfonamide (CID 14850654) is N-(oxomethylidene)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(oxomethylidene)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(oxomethylidene)-1-phenylmethanesulfonamide is O=C=NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(oxomethylidene)-1-phenylmethanesulfonamide?
The InChIKey is GJRXIEIMPVZSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c10-7-9-13(11,12)6-8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of N-(oxomethylidene)-1-phenylmethanesulfonamide?
N-(oxomethylidene)-1-phenylmethanesulfonamide has a molecular weight of 197.22 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxomethylidene)-1-phenylmethanesulfonamide is sourced from PubChem (CID 14850654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).