2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile

C15H20N2O3S — CID 103834550

IUPAC2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC(O)C1CCN(S(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H20N2O3S/c1-12(18)13-6-8-17(9-7-13)21(19,20)11-15-5-3-2-4-14(15)10-16/h2-5,12-13,18H,6-9,11H2,1H3
InChIKeyHQJWNARINFKOEX-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.48
Rot. Bonds4

About 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile

2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 103834550) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID103834550
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCC(O)C1CCN(S(=O)(=O)Cc2ccccc2C#N)CC1
InChIInChI=1S/C15H20N2O3S/c1-12(18)13-6-8-17(9-7-13)21(19,20)11-15-5-3-2-4-14(15)10-16/h2-5,12-13,18H,6-9,11H2,1H3
InChIKeyHQJWNARINFKOEX-UHFFFAOYSA-N
XLogP1.48
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-propan-2-ylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 115752985
2-[[4-(dimethylamino)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43586145
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-[[3-(methylamino)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115300309
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
2-[(3-ethyl-4-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 63620460
2-[(3-ethylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 43430409
1-[(2-cyanophenyl)methylsulfonyl]-4-methylpiperidine-4-carbonitrile
CID 103990260
2-[(4-hydroxy-4-methylazepan-1-yl)sulfonylmethyl]benzonitrile
CID 107404576
2-[(3-methylpiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 65449385
2-[[(3S)-3-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 104976491
2-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)benzonitrile
CID 103947033

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile (CID 103834550) is 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile is CC(O)C1CCN(S(=O)(=O)Cc2ccccc2C#N)CC1.
What is the InChIKey of 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is HQJWNARINFKOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12(18)13-6-8-17(9-7-13)21(19,20)11-15-5-3-2-4-14(15)10-16/h2-5,12-13,18H,6-9,11H2,1H3.
What are the key properties of 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 103834550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).