4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide

C11H13NO3S — CID 58422539

IUPAC4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide
SMILESC=C(C)C(=O)Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H13NO3S/c1-8(2)11(13)7-9-3-5-10(6-4-9)16(12,14)15/h3-6H,1,7H2,2H3,(H2,12,14,15)
InChIKeyLTVYMRYTLXXMBR-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.02
Rot. Bonds4

About 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide

4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide (PubChem CID 58422539) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide
PubChem CID58422539
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide
SMILESC=C(C)C(=O)Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C11H13NO3S/c1-8(2)11(13)7-9-3-5-10(6-4-9)16(12,14)15/h3-6H,1,7H2,2H3,(H2,12,14,15)
InChIKeyLTVYMRYTLXXMBR-UHFFFAOYSA-N
XLogP1.02
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(4-sulfamoylphenyl)acetamide
CID 43363710
4-aminobenzenesulfonamide;2-methylprop-2-enoic acid
CID 174803874
5-(3-methyl-2-oxobut-3-enyl)-2-[4-(3-methyl-2-oxobut-3-enyl)phenyl]benzenesulfonic acid
CID 157167330
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
acetamide;4-aminobenzenesulfonamide
CID 175093651
1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one
CID 79189598
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]sulfonylphenyl]methyl 2-methylprop-2-enoate
CID 156621377
4-(4-sulfamoylphenyl)butanamide
CID 145476026
4-[2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 95750555
2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide?
The IUPAC name of 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide (CID 58422539) is 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide?
The canonical SMILES for 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide is C=C(C)C(=O)Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide?
The InChIKey is LTVYMRYTLXXMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8(2)11(13)7-9-3-5-10(6-4-9)16(12,14)15/h3-6H,1,7H2,2H3,(H2,12,14,15).
What are the key properties of 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide?
4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide has a molecular weight of 239.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide is sourced from PubChem (CID 58422539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).