3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine

C18H21NO5S2 — CID 71805611

IUPAC3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H21NO5S2/c1-2-24-17-10-6-7-11-18(17)26(22,23)19-13-12-16(14-19)25(20,21)15-8-4-3-5-9-15/h3-11,16H,2,12-14H2,1H3
InChIKeySGVRJMWRTBINGQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.32
Rot. Bonds6

About 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine

3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine (PubChem CID 71805611) has the molecular formula C18H21NO5S2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine
PubChem CID71805611
Molecular FormulaC18H21NO5S2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H21NO5S2/c1-2-24-17-10-6-7-11-18(17)26(22,23)19-13-12-16(14-19)25(20,21)15-8-4-3-5-9-15/h3-11,16H,2,12-14H2,1H3
InChIKeySGVRJMWRTBINGQ-UHFFFAOYSA-N
XLogP2.32
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine (CID 71805611) is 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine is CCOc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine?
The InChIKey is SGVRJMWRTBINGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S2/c1-2-24-17-10-6-7-11-18(17)26(22,23)19-13-12-16(14-19)25(20,21)15-8-4-3-5-9-15/h3-11,16H,2,12-14H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine?
3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine has a molecular weight of 395.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(2-ethoxyphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 71805611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).