2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile

C16H23N3O3S — CID 137340198

IUPAC2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCN(C)CC1(CO)CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C16H23N3O3S/c1-18(2)12-16(13-20)7-9-19(10-8-16)23(21,22)15-6-4-3-5-14(15)11-17/h3-6,20H,7-10,12-13H2,1-2H3
InChIKeyZQLGAPGBDQXCNH-UHFFFAOYSA-N
MW337.44 g/mol
LogP0.88
Rot. Bonds5

About 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile

2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 137340198) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID137340198
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESCN(C)CC1(CO)CCN(S(=O)(=O)c2ccccc2C#N)CC1
InChIInChI=1S/C16H23N3O3S/c1-18(2)12-16(13-20)7-9-19(10-8-16)23(21,22)15-6-4-3-5-14(15)11-17/h3-6,20H,7-10,12-13H2,1-2H3
InChIKeyZQLGAPGBDQXCNH-UHFFFAOYSA-N
XLogP0.88
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzenesulfonyl)-4-[(dimethylamino)methyl]piperidin-4-yl]methanol
CID 137334939
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 131916912
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
[4-[(dimethylamino)methyl]-1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanol
CID 137339136
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
[1-(4-butylphenyl)sulfonyl-4-[(dimethylamino)methyl]piperidin-4-yl]methanol
CID 137336937
2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 129004156
[4-[(dimethylamino)methyl]-1-(6-methoxynaphthalen-2-yl)sulfonylpiperidin-4-yl]methanol
CID 137335716
2-[4-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 30879579

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 137340198) is 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile is CN(C)CC1(CO)CCN(S(=O)(=O)c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZQLGAPGBDQXCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-18(2)12-16(13-20)7-9-19(10-8-16)23(21,22)15-6-4-3-5-14(15)11-17/h3-6,20H,7-10,12-13H2,1-2H3.
What are the key properties of 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile?
2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 337.44 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 137340198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).