4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide

C14H15NO3S — CID 24749326

IUPAC4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C/C=C/C=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO3S/c1-3-10-15(11-4-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h1,4-9,12H,10-11H2,2H3/b5-4+
InChIKeyDKSUGVBIEKLSDU-SNAWJCMRSA-N
MW277.35 g/mol
LogP1.37
Rot. Bonds6

About 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide

4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 24749326) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID24749326
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C/C=C/C=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H15NO3S/c1-3-10-15(11-4-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h1,4-9,12H,10-11H2,2H3/b5-4+
InChIKeyDKSUGVBIEKLSDU-SNAWJCMRSA-N
XLogP1.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide (CID 24749326) is 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide is C#CCN(C/C=C/C=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is DKSUGVBIEKLSDU-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-3-10-15(11-4-5-12-16)19(17,18)14-8-6-13(2)7-9-14/h1,4-9,12H,10-11H2,2H3/b5-4+.
What are the key properties of 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide?
4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 277.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E)-4-oxobut-2-enyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 24749326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).