3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile

C14H17ClN2O3S — CID 110018953

IUPAC3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile
SMILESCC1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1CO
InChIInChI=1S/C14H17ClN2O3S/c1-10-3-2-6-17(13(10)9-18)21(19,20)14-5-4-11(8-16)7-12(14)15/h4-5,7,10,13,18H,2-3,6,9H2,1H3
InChIKeyGTQZQGBTKDUMBK-UHFFFAOYSA-N
MW328.82 g/mol
LogP1.99
Rot. Bonds3

About 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile

3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile (PubChem CID 110018953) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile
PubChem CID110018953
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile
SMILESCC1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1CO
InChIInChI=1S/C14H17ClN2O3S/c1-10-3-2-6-17(13(10)9-18)21(19,20)14-5-4-11(8-16)7-12(14)15/h4-5,7,10,13,18H,2-3,6,9H2,1H3
InChIKeyGTQZQGBTKDUMBK-UHFFFAOYSA-N
XLogP1.99
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
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3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
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3-chloro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
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[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
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[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786207
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile
CID 103576327
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
CID 107404572
[(2R,3R)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-methylpiperidin-2-yl]methanol
CID 98794710
3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
CID 103989359
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile (CID 110018953) is 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile is CC1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1CO.
What is the InChIKey of 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is GTQZQGBTKDUMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-10-3-2-6-17(13(10)9-18)21(19,20)14-5-4-11(8-16)7-12(14)15/h4-5,7,10,13,18H,2-3,6,9H2,1H3.
What are the key properties of 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile?
3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 328.82 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(hydroxymethyl)-3-methylpiperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110018953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).