4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile

C15H20N2O3S — CID 103833725

IUPAC4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCCCC1CCO
InChIInChI=1S/C15H20N2O3S/c1-12-10-13(11-16)5-6-15(12)21(19,20)17-8-3-2-4-14(17)7-9-18/h5-6,10,14,18H,2-4,7-9H2,1H3
InChIKeySQUIHXBIBCSMRG-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.79
Rot. Bonds4

About 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile

4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile (PubChem CID 103833725) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
PubChem CID103833725
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCCCC1CCO
InChIInChI=1S/C15H20N2O3S/c1-12-10-13(11-16)5-6-15(12)21(19,20)17-8-3-2-4-14(17)7-9-18/h5-6,10,14,18H,2-4,7-9H2,1H3
InChIKeySQUIHXBIBCSMRG-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60956507
3-methyl-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119990836
2-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60958145
3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
CID 136551389
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-2-yl]methanol
CID 106996722
2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 60957878
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106997230
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
2-(2-chloroethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 63397490
3-[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62467903
2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane
CID 116639743
4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103829091

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile (CID 103833725) is 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1CCCCC1CCO.
What is the InChIKey of 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile?
The InChIKey is SQUIHXBIBCSMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-12-10-13(11-16)5-6-15(12)21(19,20)17-8-3-2-4-14(17)7-9-18/h5-6,10,14,18H,2-4,7-9H2,1H3.
What are the key properties of 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile?
4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile has a molecular weight of 308.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 103833725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).