4-chloro-2-(2-propylsulfonylethylamino)benzonitrile

C12H15ClN2O2S — CID 106723842

IUPAC4-chloro-2-(2-propylsulfonylethylamino)benzonitrile
SMILESCCCS(=O)(=O)CCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2O2S/c1-2-6-18(16,17)7-5-15-12-8-11(13)4-3-10(12)9-14/h3-4,8,15H,2,5-7H2,1H3
InChIKeyXZODBORPAHGIDW-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.45
Rot. Bonds6

About 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile

4-chloro-2-(2-propylsulfonylethylamino)benzonitrile (PubChem CID 106723842) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-propylsulfonylethylamino)benzonitrile
PubChem CID106723842
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name4-chloro-2-(2-propylsulfonylethylamino)benzonitrile
SMILESCCCS(=O)(=O)CCNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H15ClN2O2S/c1-2-6-18(16,17)7-5-15-12-8-11(13)4-3-10(12)9-14/h3-4,8,15H,2,5-7H2,1H3
InChIKeyXZODBORPAHGIDW-UHFFFAOYSA-N
XLogP2.45
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-chloro-2-(decylamino)benzonitrile
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4-chloro-2-[3-(ethylamino)propylamino]benzonitrile
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4-methyl-3-(2-propylsulfonylethylamino)benzonitrile
CID 106723578
4-chloro-N-(2-propylsulfonylethyl)aniline
CID 106513312
4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 63083815
4-(5-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80540426
5-(2-ethylsulfonylethylamino)-2-fluorobenzonitrile
CID 62316635
tert-butyl N-[2-(5-chloro-2-cyanoanilino)ethyl]-N-ethylcarbamate
CID 146493437
4-chloro-2-(4-hydroxypentylamino)benzonitrile
CID 107269208
2-(5-chloro-2-cyanoanilino)-N-ethylacetamide
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5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile (CID 106723842) is 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile is CCCS(=O)(=O)CCNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile?
The InChIKey is XZODBORPAHGIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-2-6-18(16,17)7-5-15-12-8-11(13)4-3-10(12)9-14/h3-4,8,15H,2,5-7H2,1H3.
What are the key properties of 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile?
4-chloro-2-(2-propylsulfonylethylamino)benzonitrile has a molecular weight of 286.78 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-propylsulfonylethylamino)benzonitrile is sourced from PubChem (CID 106723842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).