3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide

C20H23NO5S2 — CID 22092089

IUPAC3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCN3CCCC3)cccc21
InChIInChI=1S/C20H23NO5S2/c22-27(23)15-19(28(24,25)16-7-2-1-3-8-16)20-17(9-6-10-18(20)27)26-14-13-21-11-4-5-12-21/h1-3,6-10,19H,4-5,11-15H2
InChIKeyURWRXLAYDTYJNS-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.46
Rot. Bonds6

About 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092089) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092089
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCN3CCCC3)cccc21
InChIInChI=1S/C20H23NO5S2/c22-27(23)15-19(28(24,25)16-7-2-1-3-8-16)20-17(9-6-10-18(20)27)26-14-13-21-11-4-5-12-21/h1-3,6-10,19H,4-5,11-15H2
InChIKeyURWRXLAYDTYJNS-UHFFFAOYSA-N
XLogP2.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092089) is 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide is O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCCN3CCCC3)cccc21.
What is the InChIKey of 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is URWRXLAYDTYJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c22-27(23)15-19(28(24,25)16-7-2-1-3-8-16)20-17(9-6-10-18(20)27)26-14-13-21-11-4-5-12-21/h1-3,6-10,19H,4-5,11-15H2.
What are the key properties of 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 421.54 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(2-pyrrolidin-1-ylethoxy)-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).