3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile

C17H24N2O3S — CID 109394834

IUPAC3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCN(CCO)C2CCCCC2)c1
InChIInChI=1S/C17H24N2O3S/c18-14-15-5-4-8-17(13-15)23(21,22)12-10-19(9-11-20)16-6-2-1-3-7-16/h4-5,8,13,16,20H,1-3,6-7,9-12H2
InChIKeyCEISIDUQDPKALY-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.96
Rot. Bonds7

About 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile

3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile (PubChem CID 109394834) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
PubChem CID109394834
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCN(CCO)C2CCCCC2)c1
InChIInChI=1S/C17H24N2O3S/c18-14-15-5-4-8-17(13-15)23(21,22)12-10-19(9-11-20)16-6-2-1-3-7-16/h4-5,8,13,16,20H,1-3,6-7,9-12H2
InChIKeyCEISIDUQDPKALY-UHFFFAOYSA-N
XLogP1.96
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
CID 102676606
2-[2-[3-(aminomethyl)phenyl]sulfonylethyl-cyclobutylamino]ethanol
CID 102860686
3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
CID 102676503
3-cyano-N-cyclopentyl-N-methylbenzenesulfonamide
CID 18121874
3-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethylsulfonyl]benzonitrile
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3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-cyano-N-cyclopentyl-N-(2-methylpropyl)benzenesulfonamide
CID 78982763
3-cyano-N-(cycloheptylmethyl)benzenesulfonamide
CID 3671266
3-[2-(4-chlorophenyl)sulfonylethyl-cyclobutylamino]propan-1-ol
CID 102848383
3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
CID 102780874
1-(3-cyanophenyl)-N-cyclobutyl-N-(3-hydroxypropyl)methanesulfonamide
CID 102847448

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile (CID 109394834) is 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCN(CCO)C2CCCCC2)c1.
What is the InChIKey of 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile?
The InChIKey is CEISIDUQDPKALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c18-14-15-5-4-8-17(13-15)23(21,22)12-10-19(9-11-20)16-6-2-1-3-7-16/h4-5,8,13,16,20H,1-3,6-7,9-12H2.
What are the key properties of 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile?
3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile has a molecular weight of 336.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 109394834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).