3-acetyl-N-prop-2-enylbenzenesulfonamide

C11H13NO3S — CID 2458791

IUPAC3-acetyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C11H13NO3S/c1-3-7-12-16(14,15)11-6-4-5-10(8-11)9(2)13/h3-6,8,12H,1,7H2,2H3
InChIKeySJKIAUQBRDYTDB-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.35
Rot. Bonds5

About 3-acetyl-N-prop-2-enylbenzenesulfonamide

3-acetyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 2458791) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-acetyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-prop-2-enylbenzenesulfonamide
PubChem CID2458791
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-acetyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C11H13NO3S/c1-3-7-12-16(14,15)11-6-4-5-10(8-11)9(2)13/h3-6,8,12H,1,7H2,2H3
InChIKeySJKIAUQBRDYTDB-UHFFFAOYSA-N
XLogP1.35
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-acetyl-N-prop-2-enylbenzenesulfonamide (CID 2458791) is 3-acetyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-acetyl-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of 3-acetyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is SJKIAUQBRDYTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-3-7-12-16(14,15)11-6-4-5-10(8-11)9(2)13/h3-6,8,12H,1,7H2,2H3.
What are the key properties of 3-acetyl-N-prop-2-enylbenzenesulfonamide?
3-acetyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 239.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 2458791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).