1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile

C13H24N4O2S — CID 79625510

IUPAC1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(N2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C13H24N4O2S/c1-15-13(11-14)5-3-4-12(10-13)16-6-8-17(9-7-16)20(2,18)19/h12,15H,3-10H2,1-2H3
InChIKeyWUVXZQCSOULGHR-UHFFFAOYSA-N
MW300.43 g/mol
LogP-0.01
Rot. Bonds3

About 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile

1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 79625510) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile
PubChem CID79625510
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(N2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C13H24N4O2S/c1-15-13(11-14)5-3-4-12(10-13)16-6-8-17(9-7-16)20(2,18)19/h12,15H,3-10H2,1-2H3
InChIKeyWUVXZQCSOULGHR-UHFFFAOYSA-N
XLogP-0.01
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625800
3-[3-(dimethylamino)pyrrolidin-1-yl]-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625138
3-(2-cyclopentylpyrrolidin-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625200
1-(methylamino)-3-(2-propan-2-ylpyrrolidin-1-yl)cyclohexane-1-carbonitrile
CID 79625593
3-(3-methoxy-4-methylpiperidin-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 102966154
3-(4-cyclopropylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627197
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625049
3-(4-ethylpiperazin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626005
1-(ethylamino)-3-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625108
1-(cyclopropylamino)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79626679
1-(methylamino)-3-(4-propylpiperidin-1-yl)cyclopentane-1-carbonitrile
CID 79639682
3-(3,5-dimethylpyrazol-1-yl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625900

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile (CID 79625510) is 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile is CNC1(C#N)CCCC(N2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is WUVXZQCSOULGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-15-13(11-14)5-3-4-12(10-13)16-6-8-17(9-7-16)20(2,18)19/h12,15H,3-10H2,1-2H3.
What are the key properties of 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile?
1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 300.43 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(4-methylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).