1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile

C14H25N3O2S — CID 58561956

IUPAC1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCCCS(=O)(=O)N1CCN(C2(C#N)CCCCC2)CC1
InChIInChI=1S/C14H25N3O2S/c1-2-12-20(18,19)17-10-8-16(9-11-17)14(13-15)6-4-3-5-7-14/h2-12H2,1H3
InChIKeyKSVHWPIAMVBBMJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.57
Rot. Bonds4

About 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile

1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile (PubChem CID 58561956) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile
PubChem CID58561956
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile
SMILESCCCS(=O)(=O)N1CCN(C2(C#N)CCCCC2)CC1
InChIInChI=1S/C14H25N3O2S/c1-2-12-20(18,19)17-10-8-16(9-11-17)14(13-15)6-4-3-5-7-14/h2-12H2,1H3
InChIKeyKSVHWPIAMVBBMJ-UHFFFAOYSA-N
XLogP1.57
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile (CID 58561956) is 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile is CCCS(=O)(=O)N1CCN(C2(C#N)CCCCC2)CC1.
What is the InChIKey of 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is KSVHWPIAMVBBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-2-12-20(18,19)17-10-8-16(9-11-17)14(13-15)6-4-3-5-7-14/h2-12H2,1H3.
What are the key properties of 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile?
1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 299.44 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylsulfonylpiperazin-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 58561956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).