3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide

C15H21NO4S — CID 4059201

IUPAC3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C15H21NO4S/c1-21(18,19)14-7-4-12(5-8-14)6-9-15(17)16-11-13-3-2-10-20-13/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,16,17)
InChIKeyUFJDFFLNLBDZFW-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.32
Rot. Bonds6

About 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide

3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 4059201) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID4059201
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide
SMILESCS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1
InChIInChI=1S/C15H21NO4S/c1-21(18,19)14-7-4-12(5-8-14)6-9-15(17)16-11-13-3-2-10-20-13/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,16,17)
InChIKeyUFJDFFLNLBDZFW-UHFFFAOYSA-N
XLogP1.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide (CID 4059201) is 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide is CS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is UFJDFFLNLBDZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-21(18,19)14-7-4-12(5-8-14)6-9-15(17)16-11-13-3-2-10-20-13/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,16,17).
What are the key properties of 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide?
3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 311.40 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 4059201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).