3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride

C13H17Cl2N3O2S — CID 120875104

IUPAC3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1.Cl
InChIInChI=1S/C13H16ClN3O2S.ClH/c1-16-11-4-6-17(7-5-11)20(18,19)13-3-2-10(9-15)8-12(13)14;/h2-3,8,11,16H,4-7H2,1H3;1H
InChIKeyUCHJPPRUPFEVOA-UHFFFAOYSA-N
MW350.27 g/mol
LogP2.01
Rot. Bonds3

About 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride

3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 120875104) has the molecular formula C13H17Cl2N3O2S and a molecular weight of 350.27 g/mol. Its IUPAC name is 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID120875104
Molecular FormulaC13H17Cl2N3O2S
Molecular Weight350.27 g/mol
Exact Mass349.04
IUPAC Name3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1.Cl
InChIInChI=1S/C13H16ClN3O2S.ClH/c1-16-11-4-6-17(7-5-11)20(18,19)13-3-2-10(9-15)8-12(13)14;/h2-3,8,11,16H,4-7H2,1H3;1H
InChIKeyUCHJPPRUPFEVOA-UHFFFAOYSA-N
XLogP2.01
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875095
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidine-3-carboxamide
CID 103989366
3-chloro-4-(2-methylthiomorpholin-4-yl)sulfonylbenzonitrile
CID 103989359
3-chloro-4-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzonitrile
CID 107404572
3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99617701
3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 103989320
4-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-3-chlorobenzonitrile
CID 103576327
4-[[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]sulfonyl]-3-chlorobenzonitrile
CID 124734957
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979920
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
3-chloro-4-[3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 128998573

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 120875104) is 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is CNC1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)CC1.Cl.
What is the InChIKey of 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is UCHJPPRUPFEVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S.ClH/c1-16-11-4-6-17(7-5-11)20(18,19)13-3-2-10(9-15)8-12(13)14;/h2-3,8,11,16H,4-7H2,1H3;1H.
What are the key properties of 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 350.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 120875104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).