4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide

C14H19NO3S — CID 102089023

IUPAC4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-4-10-15(11-9-13(3)16)19(17,18)14-7-5-12(2)6-8-14/h4-8H,1,9-11H2,2-3H3
InChIKeyKDXNYBGEQOIDLQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.15
Rot. Bonds7

About 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide

4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 102089023) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID102089023
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-4-10-15(11-9-13(3)16)19(17,18)14-7-5-12(2)6-8-14/h4-8H,1,9-11H2,2-3H3
InChIKeyKDXNYBGEQOIDLQ-UHFFFAOYSA-N
XLogP2.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
CID 82326536
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]ethyl trifluoromethanesulfonate
CID 44632313
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-(2,2-dimethyl-3-oxopropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 10494105
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
2-[but-3-enyl-(4-methylphenyl)sulfonylamino]acetyl chloride
CID 102026014
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
N-[(E)-3-(1-hydroxyethyl)oct-2-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 101365461
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide (CID 102089023) is 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(CCC(C)=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is KDXNYBGEQOIDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-10-15(11-9-13(3)16)19(17,18)14-7-5-12(2)6-8-14/h4-8H,1,9-11H2,2-3H3.
What are the key properties of 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide?
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 102089023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).