3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine

C18H22N2O3S — CID 166330625

IUPAC3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine
SMILESCCOc1ncccc1S(=O)(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-2-23-18-17(11-6-12-19-18)24(21,22)20-13-7-10-16(20)14-15-8-4-3-5-9-15/h3-6,8-9,11-12,16H,2,7,10,13-14H2,1H3
InChIKeyINGSCVSNVWOJOU-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.88
Rot. Bonds6

About 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine

3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine (PubChem CID 166330625) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine.

Molecular Properties

Compound Name3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine
PubChem CID166330625
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine
SMILESCCOc1ncccc1S(=O)(=O)N1CCCC1Cc1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-2-23-18-17(11-6-12-19-18)24(21,22)20-13-7-10-16(20)14-15-8-4-3-5-9-15/h3-6,8-9,11-12,16H,2,7,10,13-14H2,1H3
InChIKeyINGSCVSNVWOJOU-UHFFFAOYSA-N
XLogP2.88
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine?
The IUPAC name of 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine (CID 166330625) is 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine.
What is the SMILES notation for 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine?
The canonical SMILES for 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine is CCOc1ncccc1S(=O)(=O)N1CCCC1Cc1ccccc1.
What is the InChIKey of 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine?
The InChIKey is INGSCVSNVWOJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-2-23-18-17(11-6-12-19-18)24(21,22)20-13-7-10-16(20)14-15-8-4-3-5-9-15/h3-6,8-9,11-12,16H,2,7,10,13-14H2,1H3.
What are the key properties of 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine?
3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine has a molecular weight of 346.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylpyrrolidin-1-yl)sulfonyl-2-ethoxypyridine is sourced from PubChem (CID 166330625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).