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

C15H20N2O3S — CID 102676606

IUPAC3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCN(CCO)C2CCC2)c1
InChIInChI=1S/C15H20N2O3S/c16-12-13-3-1-6-15(11-13)21(19,20)10-8-17(7-9-18)14-4-2-5-14/h1,3,6,11,14,18H,2,4-5,7-10H2
InChIKeySGVOGLYVJVNMIP-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.18
Rot. Bonds7

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

3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile (PubChem CID 102676606) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
PubChem CID102676606
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCN(CCO)C2CCC2)c1
InChIInChI=1S/C15H20N2O3S/c16-12-13-3-1-6-15(11-13)21(19,20)10-8-17(7-9-18)14-4-2-5-14/h1,3,6,11,14,18H,2,4-5,7-10H2
InChIKeySGVOGLYVJVNMIP-UHFFFAOYSA-N
XLogP1.18
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
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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
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3-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethylsulfonyl]benzonitrile
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1-(3-cyanophenyl)-N-cyclobutyl-N-(3-hydroxypropyl)methanesulfonamide
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3-cyano-N-(2-cyclopropyl-2-oxoethyl)benzenesulfonamide
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3-cyano-N-cyclopentyl-N-(2-methylpropyl)benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile (CID 102676606) is 3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCN(CCO)C2CCC2)c1.
What is the InChIKey of 3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile?
The InChIKey is SGVOGLYVJVNMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c16-12-13-3-1-6-15(11-13)21(19,20)10-8-17(7-9-18)14-4-2-5-14/h1,3,6,11,14,18H,2,4-5,7-10H2.
What are the key properties of 3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile?
3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 102676606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).