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

C14H19Cl2N3O2S — CID 119961304

IUPAC2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1.Cl
InChIInChI=1S/C14H18ClN3O2S.ClH/c1-17-9-11-3-2-6-18(10-11)21(19,20)13-5-4-12(8-16)14(15)7-13;/h4-5,7,11,17H,2-3,6,9-10H2,1H3;1H
InChIKeyNCRQPXSTYKYUEZ-UHFFFAOYSA-N
MW364.30 g/mol
LogP2.25
Rot. Bonds4

About 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride

2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 119961304) has the molecular formula C14H19Cl2N3O2S and a molecular weight of 364.30 g/mol. Its IUPAC name is 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID119961304
Molecular FormulaC14H19Cl2N3O2S
Molecular Weight364.30 g/mol
Exact Mass363.06
IUPAC Name2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1.Cl
InChIInChI=1S/C14H18ClN3O2S.ClH/c1-17-9-11-3-2-6-18(10-11)21(19,20)13-5-4-12(8-16)14(15)7-13;/h4-5,7,11,17H,2-3,6,9-10H2,1H3;1H
InChIKeyNCRQPXSTYKYUEZ-UHFFFAOYSA-N
XLogP2.25
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
5-[3-(methylaminomethyl)piperidin-1-yl]sulfonyl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 120998953
2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 124604581
2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47304465
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
1-[1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61204741
1-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63264060
N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977852
1-[1-(4-ethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961417
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 119961304) is 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is CNCC1CCCN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1.Cl.
What is the InChIKey of 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is NCRQPXSTYKYUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S.ClH/c1-17-9-11-3-2-6-18(10-11)21(19,20)13-5-4-12(8-16)14(15)7-13;/h4-5,7,11,17H,2-3,6,9-10H2,1H3;1H.
What are the key properties of 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 364.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 119961304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).