2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine

C14H21NO2S — CID 24799391

IUPAC2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)CC2C)cc1
InChIInChI=1S/C14H21NO2S/c1-11-5-7-13(8-6-11)18(16,17)15-10-14(3,4)9-12(15)2/h5-8,12H,9-10H2,1-4H3
InChIKeyNAXAJCKTQHOXRV-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.80
Rot. Bonds2

About 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine

2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 24799391) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID24799391
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)CC2C)cc1
InChIInChI=1S/C14H21NO2S/c1-11-5-7-13(8-6-11)18(16,17)15-10-14(3,4)9-12(15)2/h5-8,12H,9-10H2,1-4H3
InChIKeyNAXAJCKTQHOXRV-UHFFFAOYSA-N
XLogP2.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine (CID 24799391) is 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CC(C)(C)CC2C)cc1.
What is the InChIKey of 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is NAXAJCKTQHOXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-5-7-13(8-6-11)18(16,17)15-10-14(3,4)9-12(15)2/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine?
2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 267.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 24799391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).