4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide

C11H15NO3S — CID 72993497

IUPAC4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC=O)cc1
InChIInChI=1S/C11H15NO3S/c1-9-3-5-11(6-4-9)16(14,15)12-10(2)7-8-13/h3-6,8,10,12H,7H2,1-2H3
InChIKeyQKGXSERFIIIJKD-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.25
Rot. Bonds5

About 4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide

4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide (PubChem CID 72993497) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide
PubChem CID72993497
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)CC=O)cc1
InChIInChI=1S/C11H15NO3S/c1-9-3-5-11(6-4-9)16(14,15)12-10(2)7-8-13/h3-6,8,10,12H,7H2,1-2H3
InChIKeyQKGXSERFIIIJKD-UHFFFAOYSA-N
XLogP1.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.25
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-(4-oxobutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide (CID 72993497) is 4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)CC=O)cc1.
What is the InChIKey of 4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide?
The InChIKey is QKGXSERFIIIJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-9-3-5-11(6-4-9)16(14,15)12-10(2)7-8-13/h3-6,8,10,12H,7H2,1-2H3.
What are the key properties of 4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide?
4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide has a molecular weight of 241.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-oxobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 72993497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).