3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole

C16H22N2O3S — CID 126823122

IUPAC3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole
SMILESCCC1C(C)CCN1S(=O)(=O)CCc1noc2ccccc12
InChIInChI=1S/C16H22N2O3S/c1-3-15-12(2)8-10-18(15)22(19,20)11-9-14-13-6-4-5-7-16(13)21-17-14/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyRCDWBMKKUXIBMN-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.82
Rot. Bonds5

About 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole

3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole (PubChem CID 126823122) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole
PubChem CID126823122
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole
SMILESCCC1C(C)CCN1S(=O)(=O)CCc1noc2ccccc12
InChIInChI=1S/C16H22N2O3S/c1-3-15-12(2)8-10-18(15)22(19,20)11-9-14-13-6-4-5-7-16(13)21-17-14/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyRCDWBMKKUXIBMN-UHFFFAOYSA-N
XLogP2.82
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole?
The IUPAC name of 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole (CID 126823122) is 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole is CCC1C(C)CCN1S(=O)(=O)CCc1noc2ccccc12.
What is the InChIKey of 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole?
The InChIKey is RCDWBMKKUXIBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-3-15-12(2)8-10-18(15)22(19,20)11-9-14-13-6-4-5-7-16(13)21-17-14/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole?
3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole has a molecular weight of 322.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethyl-3-methylpyrrolidin-1-yl)sulfonylethyl]-1,2-benzoxazole is sourced from PubChem (CID 126823122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).