1-(benzenesulfonyl)-3-ethoxypiperidine

C13H19NO3S — CID 42656424

IUPAC1-(benzenesulfonyl)-3-ethoxypiperidine
SMILESCCOC1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H19NO3S/c1-2-17-12-7-6-10-14(11-12)18(15,16)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyBJSFXNSULHODPT-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.88
Rot. Bonds4

About 1-(benzenesulfonyl)-3-ethoxypiperidine

1-(benzenesulfonyl)-3-ethoxypiperidine (PubChem CID 42656424) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-ethoxypiperidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-ethoxypiperidine
PubChem CID42656424
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-(benzenesulfonyl)-3-ethoxypiperidine
SMILESCCOC1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H19NO3S/c1-2-17-12-7-6-10-14(11-12)18(15,16)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3
InChIKeyBJSFXNSULHODPT-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-ethoxypiperidine?
The IUPAC name of 1-(benzenesulfonyl)-3-ethoxypiperidine (CID 42656424) is 1-(benzenesulfonyl)-3-ethoxypiperidine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-ethoxypiperidine?
The canonical SMILES for 1-(benzenesulfonyl)-3-ethoxypiperidine is CCOC1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-ethoxypiperidine?
The InChIKey is BJSFXNSULHODPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-17-12-7-6-10-14(11-12)18(15,16)13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-ethoxypiperidine?
1-(benzenesulfonyl)-3-ethoxypiperidine has a molecular weight of 269.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-ethoxypiperidine is sourced from PubChem (CID 42656424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).