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

C13H17N3O2S — CID 62536756

IUPAC4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNC1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C13H17N3O2S/c1-15-12-3-2-8-16(10-12)19(17,18)13-6-4-11(9-14)5-7-13/h4-7,12,15H,2-3,8,10H2,1H3
InChIKeyVOOOOEGRYZTVGD-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.93
Rot. Bonds3

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

4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 62536756) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID62536756
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
SMILESCNC1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C13H17N3O2S/c1-15-12-3-2-8-16(10-12)19(17,18)13-6-4-11(9-14)5-7-13/h4-7,12,15H,2-3,8,10H2,1H3
InChIKeyVOOOOEGRYZTVGD-UHFFFAOYSA-N
XLogP0.93
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536582
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47006010
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714741
3-methoxy-4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 120875940
1-[4-(methoxymethyl)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715228
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-N-methylpiperidin-3-amine
CID 120715200
N-methyl-1-[4-(2-methylpropoxy)phenyl]sulfonylpiperidin-3-amine
CID 120714670
5-[3-(methylamino)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 115752142
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63619441
N-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714915

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile (CID 62536756) is 4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile is CNC1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VOOOOEGRYZTVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-15-12-3-2-8-16(10-12)19(17,18)13-6-4-11(9-14)5-7-13/h4-7,12,15H,2-3,8,10H2,1H3.
What are the key properties of 4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile?
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 279.37 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 62536756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).