2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine

C16H25NO3S — CID 135054311

IUPAC2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCCOCC1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-5-20-11-14-10-16(3,4)12-17(14)21(18,19)15-8-6-13(2)7-9-15/h6-9,14H,5,10-12H2,1-4H3
InChIKeyPZLNNCUINVRPRE-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.82
Rot. Bonds5

About 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine

2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 135054311) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID135054311
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCCOCC1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H25NO3S/c1-5-20-11-14-10-16(3,4)12-17(14)21(18,19)15-8-6-13(2)7-9-15/h6-9,14H,5,10-12H2,1-4H3
InChIKeyPZLNNCUINVRPRE-UHFFFAOYSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine (CID 135054311) is 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine is CCOCC1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is PZLNNCUINVRPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-5-20-11-14-10-16(3,4)12-17(14)21(18,19)15-8-6-13(2)7-9-15/h6-9,14H,5,10-12H2,1-4H3.
What are the key properties of 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 311.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 135054311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).