[2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine

C15H23NO3S2 — CID 81333740

IUPAC[2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine
SMILESCS(=O)(=O)c1ccc(S(=O)C2CCCCCC2CN)cc1
InChIInChI=1S/C15H23NO3S2/c1-21(18,19)14-9-7-13(8-10-14)20(17)15-6-4-2-3-5-12(15)11-16/h7-10,12,15H,2-6,11,16H2,1H3
InChIKeyGIAXMAHPPZLCFM-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.11
Rot. Bonds4

About [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine

[2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine (PubChem CID 81333740) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine.

Molecular Properties

Compound Name[2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine
PubChem CID81333740
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name[2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine
SMILESCS(=O)(=O)c1ccc(S(=O)C2CCCCCC2CN)cc1
InChIInChI=1S/C15H23NO3S2/c1-21(18,19)14-9-7-13(8-10-14)20(17)15-6-4-2-3-5-12(15)11-16/h7-10,12,15H,2-6,11,16H2,1H3
InChIKeyGIAXMAHPPZLCFM-UHFFFAOYSA-N
XLogP2.11
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine?
The IUPAC name of [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine (CID 81333740) is [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine.
What is the SMILES notation for [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine?
The canonical SMILES for [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine is CS(=O)(=O)c1ccc(S(=O)C2CCCCCC2CN)cc1.
What is the InChIKey of [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine?
The InChIKey is GIAXMAHPPZLCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-21(18,19)14-9-7-13(8-10-14)20(17)15-6-4-2-3-5-12(15)11-16/h7-10,12,15H,2-6,11,16H2,1H3.
What are the key properties of [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine?
[2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine has a molecular weight of 329.49 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylphenyl)sulfinylcycloheptyl]methanamine is sourced from PubChem (CID 81333740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).