2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine

C17H25NO3S — CID 75373974

IUPAC2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESCc1cccc(C2CCCN2S(=O)(=O)C2CCOCC2)c1C
InChIInChI=1S/C17H25NO3S/c1-13-5-3-6-16(14(13)2)17-7-4-10-18(17)22(19,20)15-8-11-21-12-9-15/h3,5-6,15,17H,4,7-12H2,1-2H3
InChIKeyIQYVSPQEPBFECM-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.95
Rot. Bonds3

About 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine

2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine (PubChem CID 75373974) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
PubChem CID75373974
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESCc1cccc(C2CCCN2S(=O)(=O)C2CCOCC2)c1C
InChIInChI=1S/C17H25NO3S/c1-13-5-3-6-16(14(13)2)17-7-4-10-18(17)22(19,20)15-8-11-21-12-9-15/h3,5-6,15,17H,4,7-12H2,1-2H3
InChIKeyIQYVSPQEPBFECM-UHFFFAOYSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 97217888
5-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-(oxan-4-yl)tetrazole
CID 138054052
(2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 95632917
(2R)-2-(furan-2-yl)-1-[(3S)-oxolan-3-yl]sulfonylpyrrolidine
CID 100850865
(2S)-1-(4-fluorophenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51855972
2-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976383
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124571225
2-(4-aminophenyl)-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119800953
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119800987
1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 96568595
1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 127265295

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The IUPAC name of 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine (CID 75373974) is 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The canonical SMILES for 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine is Cc1cccc(C2CCCN2S(=O)(=O)C2CCOCC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The InChIKey is IQYVSPQEPBFECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13-5-3-6-16(14(13)2)17-7-4-10-18(17)22(19,20)15-8-11-21-12-9-15/h3,5-6,15,17H,4,7-12H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine has a molecular weight of 323.46 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine is sourced from PubChem (CID 75373974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).