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

C15H27N3O2S — CID 58561966

IUPAC1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile
SMILESCCCS(=O)(=O)N1CCN(C2(C#N)CCCCCC2)CC1
InChIInChI=1S/C15H27N3O2S/c1-2-13-21(19,20)18-11-9-17(10-12-18)15(14-16)7-5-3-4-6-8-15/h2-13H2,1H3
InChIKeyQSEIQCMZKGCONE-UHFFFAOYSA-N
MW313.47 g/mol
LogP1.96
Rot. Bonds4

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

1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile (PubChem CID 58561966) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile
PubChem CID58561966
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile
SMILESCCCS(=O)(=O)N1CCN(C2(C#N)CCCCCC2)CC1
InChIInChI=1S/C15H27N3O2S/c1-2-13-21(19,20)18-11-9-17(10-12-18)15(14-16)7-5-3-4-6-8-15/h2-13H2,1H3
InChIKeyQSEIQCMZKGCONE-UHFFFAOYSA-N
XLogP1.96
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 51.96
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)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile (CID 58561966) is 1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile is CCCS(=O)(=O)N1CCN(C2(C#N)CCCCCC2)CC1.
What is the InChIKey of 1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile?
The InChIKey is QSEIQCMZKGCONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-2-13-21(19,20)18-11-9-17(10-12-18)15(14-16)7-5-3-4-6-8-15/h2-13H2,1H3.
What are the key properties of 1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile?
1-(4-propylsulfonylpiperazin-1-yl)cycloheptane-1-carbonitrile has a molecular weight of 313.47 g/mol, XLogP of 1.96, 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)cycloheptane-1-carbonitrile is sourced from PubChem (CID 58561966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).