4-methyl-N-(2-oxoethyl)benzenesulfonamide

C9H11NO3S — CID 19748885

IUPAC4-methyl-N-(2-oxoethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC=O)cc1
InChIInChI=1S/C9H11NO3S/c1-8-2-4-9(5-3-8)14(12,13)10-6-7-11/h2-5,7,10H,6H2,1H3
InChIKeyKCXGZIHEIWFWCR-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.47
Rot. Bonds4

About 4-methyl-N-(2-oxoethyl)benzenesulfonamide

4-methyl-N-(2-oxoethyl)benzenesulfonamide (PubChem CID 19748885) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 4-methyl-N-(2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-oxoethyl)benzenesulfonamide
PubChem CID19748885
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name4-methyl-N-(2-oxoethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC=O)cc1
InChIInChI=1S/C9H11NO3S/c1-8-2-4-9(5-3-8)14(12,13)10-6-7-11/h2-5,7,10H,6H2,1H3
InChIKeyKCXGZIHEIWFWCR-UHFFFAOYSA-N
XLogP0.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-oxoethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-oxoethyl)benzenesulfonamide (CID 19748885) is 4-methyl-N-(2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-oxoethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-oxoethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC=O)cc1.
What is the InChIKey of 4-methyl-N-(2-oxoethyl)benzenesulfonamide?
The InChIKey is KCXGZIHEIWFWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-8-2-4-9(5-3-8)14(12,13)10-6-7-11/h2-5,7,10H,6H2,1H3.
What are the key properties of 4-methyl-N-(2-oxoethyl)benzenesulfonamide?
4-methyl-N-(2-oxoethyl)benzenesulfonamide has a molecular weight of 213.26 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 19748885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).