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

C14H20ClN3O3S — CID 120875095

IUPAC3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(C#N)cc2OC)CC1.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-16-12-5-7-17(8-6-12)21(18,19)14-4-3-11(10-15)9-13(14)20-2;/h3-4,9,12,16H,5-8H2,1-2H3;1H
InChIKeyZMXMJQICCDVBOV-UHFFFAOYSA-N
MW345.85 g/mol
LogP1.36
Rot. Bonds4

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

3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (PubChem CID 120875095) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
PubChem CID120875095
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2ccc(C#N)cc2OC)CC1.Cl
InChIInChI=1S/C14H19N3O3S.ClH/c1-16-12-5-7-17(8-6-12)21(18,19)14-4-3-11(10-15)9-13(14)20-2;/h3-4,9,12,16H,5-8H2,1-2H3;1H
InChIKeyZMXMJQICCDVBOV-UHFFFAOYSA-N
XLogP1.36
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875015
4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
CID 120874332
3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 120875940
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
CID 120999088
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403
3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875722
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113081099
1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980054
1-(2,4-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979918

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride (CID 120875095) is 3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is CNC1CCN(S(=O)(=O)c2ccc(C#N)cc2OC)CC1.Cl.
What is the InChIKey of 3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
The InChIKey is ZMXMJQICCDVBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S.ClH/c1-16-12-5-7-17(8-6-12)21(18,19)14-4-3-11(10-15)9-13(14)20-2;/h3-4,9,12,16H,5-8H2,1-2H3;1H.
What are the key properties of 3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride?
3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride has a molecular weight of 345.85 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 120875095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).