[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine

C15H31N3O2S — CID 58561780

IUPAC[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine
SMILESCCCS(=O)(=O)N1CCN(C2(CN)CCCCCC2)CC1
InChIInChI=1S/C15H31N3O2S/c1-2-13-21(19,20)18-11-9-17(10-12-18)15(14-16)7-5-3-4-6-8-15/h2-14,16H2,1H3
InChIKeyJZVAWUOCEGQXFI-UHFFFAOYSA-N
MW317.50 g/mol
LogP1.40
Rot. Bonds5

About [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine

[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine (PubChem CID 58561780) has the molecular formula C15H31N3O2S and a molecular weight of 317.50 g/mol. Its IUPAC name is [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine.

Molecular Properties

Compound Name[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine
PubChem CID58561780
Molecular FormulaC15H31N3O2S
Molecular Weight317.50 g/mol
Exact Mass317.21
IUPAC Name[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine
SMILESCCCS(=O)(=O)N1CCN(C2(CN)CCCCCC2)CC1
InChIInChI=1S/C15H31N3O2S/c1-2-13-21(19,20)18-11-9-17(10-12-18)15(14-16)7-5-3-4-6-8-15/h2-14,16H2,1H3
InChIKeyJZVAWUOCEGQXFI-UHFFFAOYSA-N
XLogP1.40
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine?
The IUPAC name of [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine (CID 58561780) is [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine.
What is the SMILES notation for [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine?
The canonical SMILES for [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine is CCCS(=O)(=O)N1CCN(C2(CN)CCCCCC2)CC1.
What is the InChIKey of [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine?
The InChIKey is JZVAWUOCEGQXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2S/c1-2-13-21(19,20)18-11-9-17(10-12-18)15(14-16)7-5-3-4-6-8-15/h2-14,16H2,1H3.
What are the key properties of [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine?
[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine has a molecular weight of 317.50 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methanamine is sourced from PubChem (CID 58561780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).