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

C14H19N3O3S — CID 120875940

IUPAC3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNC1CCCN(S(=O)(=O)c2ccc(C#N)cc2OC)C1
InChIInChI=1S/C14H19N3O3S/c1-16-12-4-3-7-17(10-12)21(18,19)14-6-5-11(9-15)8-13(14)20-2/h5-6,8,12,16H,3-4,7,10H2,1-2H3
InChIKeyKAPWQEAMDAWRMR-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.94
Rot. Bonds4

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

3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 120875940) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID120875940
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNC1CCCN(S(=O)(=O)c2ccc(C#N)cc2OC)C1
InChIInChI=1S/C14H19N3O3S/c1-16-12-4-3-7-17(10-12)21(18,19)14-6-5-11(9-15)8-13(14)20-2/h5-6,8,12,16H,3-4,7,10H2,1-2H3
InChIKeyKAPWQEAMDAWRMR-UHFFFAOYSA-N
XLogP0.94
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875095
3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875015
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
3-methoxy-4-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875722
4-(4-aminopiperidin-1-yl)sulfonyl-3-methoxybenzonitrile;hydrochloride
CID 120874332
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
CID 120999088
1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715241
1-[3-methoxy-4-(3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 102704312
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
(3R)-N-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine
CID 124627734

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile (CID 120875940) is 3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile is CNC1CCCN(S(=O)(=O)c2ccc(C#N)cc2OC)C1.
What is the InChIKey of 3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is KAPWQEAMDAWRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-16-12-4-3-7-17(10-12)21(18,19)14-6-5-11(9-15)8-13(14)20-2/h5-6,8,12,16H,3-4,7,10H2,1-2H3.
What are the key properties of 3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 309.39 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 120875940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).