1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine

C15H23NO3S — CID 110728256

IUPAC1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine
SMILESCCOc1cc(C)c(S(=O)(=O)N2CCCC2C)cc1C
InChIInChI=1S/C15H23NO3S/c1-5-19-14-9-12(3)15(10-11(14)2)20(17,18)16-8-6-7-13(16)4/h9-10,13H,5-8H2,1-4H3
InChIKeyZZBDRGCKNXCMLJ-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.88
Rot. Bonds4

About 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine

1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine (PubChem CID 110728256) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine.

Molecular Properties

Compound Name1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine
PubChem CID110728256
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine
SMILESCCOc1cc(C)c(S(=O)(=O)N2CCCC2C)cc1C
InChIInChI=1S/C15H23NO3S/c1-5-19-14-9-12(3)15(10-11(14)2)20(17,18)16-8-6-7-13(16)4/h9-10,13H,5-8H2,1-4H3
InChIKeyZZBDRGCKNXCMLJ-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methyl-1,3-oxazinane
CID 110739913
1-(5-ethoxy-2,4-dimethylphenyl)sulfonyl-2-ethylpiperidine
CID 66486193
1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-2-methylpiperidine
CID 66485991
3-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2,4,4-trimethyl-1,3-oxazolidine
CID 110740916
(2R)-1-(4-ethoxynaphthalen-1-yl)sulfonyl-2-methylpiperidine
CID 760946
(2S)-1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonyl-2-methylpiperidine
CID 35201851
3-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-1,3-oxazinane
CID 110739729
4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-5-methyl-2-phenylmorpholine
CID 110369422
1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-4-ol
CID 110636296
(2R)-1-(4-ethoxyphenyl)sulfonyl-2-methylpiperidine
CID 847002
1-(5-bromo-2-methylphenyl)sulfonyl-2-methylpiperidine
CID 2873404
ethyl 1-(5-ethoxy-2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116381

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine?
The IUPAC name of 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine (CID 110728256) is 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine.
What is the SMILES notation for 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine?
The canonical SMILES for 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine is CCOc1cc(C)c(S(=O)(=O)N2CCCC2C)cc1C.
What is the InChIKey of 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine?
The InChIKey is ZZBDRGCKNXCMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-5-19-14-9-12(3)15(10-11(14)2)20(17,18)16-8-6-7-13(16)4/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine?
1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine has a molecular weight of 297.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-2-methylpyrrolidine is sourced from PubChem (CID 110728256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).