4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide

C13H16N2O2S — CID 113248044

IUPAC4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O2S/c1-3-11-15(4-2)18(16,17)13-7-5-12(6-8-13)9-10-14/h3,5-8H,1,4,9,11H2,2H3
InChIKeyKTORLCFDCZQKFU-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.95
Rot. Bonds6

About 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide

4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 113248044) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide
PubChem CID113248044
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H16N2O2S/c1-3-11-15(4-2)18(16,17)13-7-5-12(6-8-13)9-10-14/h3,5-8H,1,4,9,11H2,2H3
InChIKeyKTORLCFDCZQKFU-UHFFFAOYSA-N
XLogP1.95
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.95
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

4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79387338
ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
CID 79186503
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
N-[4-(cyanomethyl)phenyl]-2-[ethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100798669
2-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 79261866
3-chloro-N-ethyl-4-(hydroxymethyl)-N-prop-2-enylbenzenesulfonamide
CID 107090854
2-[benzenesulfonyl(ethyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100798933
2-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]acetic acid
CID 43440466
3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
CID 82326536
4-(cyanomethyl)-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115672016
N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79186235
4-[(E)-prop-1-enyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 167259008

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide (CID 113248044) is 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide is C=CCN(CC)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is KTORLCFDCZQKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-11-15(4-2)18(16,17)13-7-5-12(6-8-13)9-10-14/h3,5-8H,1,4,9,11H2,2H3.
What are the key properties of 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide?
4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 264.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-ethyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 113248044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).