1-(3-methylsulfonyl-2-pyridinyl)azepane

C12H18N2O2S — CID 133498194

IUPAC1-(3-methylsulfonyl-2-pyridinyl)azepane
SMILESCS(=O)(=O)c1cccnc1N1CCCCCC1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)11-7-6-8-13-12(11)14-9-4-2-3-5-10-14/h6-8H,2-5,9-10H2,1H3
InChIKeyXFPXKYYGXMPUDU-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.87
Rot. Bonds2

About 1-(3-methylsulfonyl-2-pyridinyl)azepane

1-(3-methylsulfonyl-2-pyridinyl)azepane (PubChem CID 133498194) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-2-pyridinyl)azepane.

Molecular Properties

Compound Name1-(3-methylsulfonyl-2-pyridinyl)azepane
PubChem CID133498194
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-(3-methylsulfonyl-2-pyridinyl)azepane
SMILESCS(=O)(=O)c1cccnc1N1CCCCCC1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)11-7-6-8-13-12(11)14-9-4-2-3-5-10-14/h6-8H,2-5,9-10H2,1H3
InChIKeyXFPXKYYGXMPUDU-UHFFFAOYSA-N
XLogP1.87
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-2-pyridinyl)azepane?
The IUPAC name of 1-(3-methylsulfonyl-2-pyridinyl)azepane (CID 133498194) is 1-(3-methylsulfonyl-2-pyridinyl)azepane.
What is the SMILES notation for 1-(3-methylsulfonyl-2-pyridinyl)azepane?
The canonical SMILES for 1-(3-methylsulfonyl-2-pyridinyl)azepane is CS(=O)(=O)c1cccnc1N1CCCCCC1.
What is the InChIKey of 1-(3-methylsulfonyl-2-pyridinyl)azepane?
The InChIKey is XFPXKYYGXMPUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-17(15,16)11-7-6-8-13-12(11)14-9-4-2-3-5-10-14/h6-8H,2-5,9-10H2,1H3.
What are the key properties of 1-(3-methylsulfonyl-2-pyridinyl)azepane?
1-(3-methylsulfonyl-2-pyridinyl)azepane has a molecular weight of 254.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-2-pyridinyl)azepane is sourced from PubChem (CID 133498194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).