3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C12H13ClN2O2S — CID 113356116

IUPAC3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S/c1-9(2)8-15(3)18(16,17)11-5-4-10(7-14)12(13)6-11/h4-6H,1,8H2,2-3H3
InChIKeyZYZUASVAPCSPIQ-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.41
Rot. Bonds4

About 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 113356116) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID113356116
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S/c1-9(2)8-15(3)18(16,17)11-5-4-10(7-14)12(13)6-11/h4-6H,1,8H2,2-3H3
InChIKeyZYZUASVAPCSPIQ-UHFFFAOYSA-N
XLogP2.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.41
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

3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 115582147
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
4-chloro-3-(hydroxymethyl)-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113498824
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
N-(3-chloro-4-cyanophenyl)-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 38014178
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 115588788
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607226
N-(azetidin-3-yl)-3-chloro-4-cyano-N-methylbenzenesulfonamide
CID 113370449

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 113356116) is 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is ZYZUASVAPCSPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-9(2)8-15(3)18(16,17)11-5-4-10(7-14)12(13)6-11/h4-6H,1,8H2,2-3H3.
What are the key properties of 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 284.77 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 113356116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).