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

C17H18ClNO4S3 — CID 90591603

IUPAC3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H18ClNO4S3/c18-16-8-9-17(24-16)26(22,23)19-12-6-7-13(19)11-15(10-12)25(20,21)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2
InChIKeyGQBCSVCTCNQJLA-UHFFFAOYSA-N
MW431.99 g/mol
LogP3.56
Rot. Bonds4

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

3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 90591603) has the molecular formula C17H18ClNO4S3 and a molecular weight of 431.99 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID90591603
Molecular FormulaC17H18ClNO4S3
Molecular Weight431.99 g/mol
Exact Mass431.01
IUPAC Name3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H18ClNO4S3/c18-16-8-9-17(24-16)26(22,23)19-12-6-7-13(19)11-15(10-12)25(20,21)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2
InChIKeyGQBCSVCTCNQJLA-UHFFFAOYSA-N
XLogP3.56
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.56
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-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 90591603) is 3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane is O=S(=O)(c1ccccc1)C1CC2CCC(C1)N2S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is GQBCSVCTCNQJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S3/c18-16-8-9-17(24-16)26(22,23)19-12-6-7-13(19)11-15(10-12)25(20,21)14-4-2-1-3-5-14/h1-5,8-9,12-13,15H,6-7,10-11H2.
What are the key properties of 3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 431.99 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 90591603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).