4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile

C17H16N2O3S — CID 133456824

IUPAC4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-13(20)16-8-7-14(12-18)11-17(16)19-9-10-23(21,22)15-5-3-2-4-6-15/h2-8,11,19H,9-10H2,1H3
InChIKeyGSYJAXUCAOEYCW-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.65
Rot. Bonds6

About 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile

4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile (PubChem CID 133456824) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
PubChem CID133456824
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-13(20)16-8-7-14(12-18)11-17(16)19-9-10-23(21,22)15-5-3-2-4-6-15/h2-8,11,19H,9-10H2,1H3
InChIKeyGSYJAXUCAOEYCW-UHFFFAOYSA-N
XLogP2.65
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-acetyl-5-cyanoanilino)ethyl]-3-chlorobenzenesulfonamide
CID 133455891
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
4-[(2-acetyl-5-cyanoanilino)methyl]-N-methylbenzenesulfonamide
CID 133455913
4-acetyl-3-(2-piperidin-1-ylethylamino)benzonitrile
CID 133456182
4-acetyl-3-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466179
4-acetyl-3-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133456666
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049
1-[2-[2-(benzenesulfonyl)ethylamino]-6-fluorophenyl]ethanone
CID 75442202
4-acetyl-3-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 133458474
4-acetyl-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)benzonitrile
CID 133456598
4-acetyl-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 133456950

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile?
The IUPAC name of 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile (CID 133456824) is 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile is CC(=O)c1ccc(C#N)cc1NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile?
The InChIKey is GSYJAXUCAOEYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-13(20)16-8-7-14(12-18)11-17(16)19-9-10-23(21,22)15-5-3-2-4-6-15/h2-8,11,19H,9-10H2,1H3.
What are the key properties of 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile?
4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile has a molecular weight of 328.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[2-(benzenesulfonyl)ethylamino]benzonitrile is sourced from PubChem (CID 133456824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).