3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane

C19H23NO4S3 — CID 71808987

IUPAC3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(S(=O)(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)s1
InChIInChI=1S/C19H23NO4S3/c1-2-16-10-11-19(25-16)27(23,24)20-14-8-9-15(20)13-18(12-14)26(21,22)17-6-4-3-5-7-17/h3-7,10-11,14-15,18H,2,8-9,12-13H2,1H3
InChIKeyUPYNAOLHWUFRSJ-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.47
Rot. Bonds5

About 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane

3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 71808987) has the molecular formula C19H23NO4S3 and a molecular weight of 425.60 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID71808987
Molecular FormulaC19H23NO4S3
Molecular Weight425.60 g/mol
Exact Mass425.08
IUPAC Name3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(S(=O)(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)s1
InChIInChI=1S/C19H23NO4S3/c1-2-16-10-11-19(25-16)27(23,24)20-14-8-9-15(20)13-18(12-14)26(21,22)17-6-4-3-5-7-17/h3-7,10-11,14-15,18H,2,8-9,12-13H2,1H3
InChIKeyUPYNAOLHWUFRSJ-UHFFFAOYSA-N
XLogP3.47
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 71808987) is 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane is CCc1ccc(S(=O)(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)s1.
What is the InChIKey of 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is UPYNAOLHWUFRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S3/c1-2-16-10-11-19(25-16)27(23,24)20-14-8-9-15(20)13-18(12-14)26(21,22)17-6-4-3-5-7-17/h3-7,10-11,14-15,18H,2,8-9,12-13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 425.60 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-(5-ethylthiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 71808987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).