[3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine

C12H18N2O3S — CID 64698078

IUPAC[3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine
SMILESNCc1ncccc1CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H18N2O3S/c13-8-12-10(2-1-5-14-12)9-18(15,16)11-3-6-17-7-4-11/h1-2,5,11H,3-4,6-9,13H2
InChIKeyCMKIWIJVTXBBKQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.63
Rot. Bonds4

About [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine

[3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine (PubChem CID 64698078) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine
PubChem CID64698078
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name[3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine
SMILESNCc1ncccc1CS(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H18N2O3S/c13-8-12-10(2-1-5-14-12)9-18(15,16)11-3-6-17-7-4-11/h1-2,5,11H,3-4,6-9,13H2
InChIKeyCMKIWIJVTXBBKQ-UHFFFAOYSA-N
XLogP0.63
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine?
The IUPAC name of [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine (CID 64698078) is [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine.
What is the SMILES notation for [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine?
The canonical SMILES for [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine is NCc1ncccc1CS(=O)(=O)C1CCOCC1.
What is the InChIKey of [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine?
The InChIKey is CMKIWIJVTXBBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-8-12-10(2-1-5-14-12)9-18(15,16)11-3-6-17-7-4-11/h1-2,5,11H,3-4,6-9,13H2.
What are the key properties of [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine?
[3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine has a molecular weight of 270.35 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-4-ylsulfonylmethyl)-2-pyridinyl]methanamine is sourced from PubChem (CID 64698078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).