2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid

C14H19NO4S — CID 61371093

IUPAC2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2CC(=O)O)cc1C
InChIInChI=1S/C14H19NO4S/c1-10-5-6-13(8-11(10)2)20(18,19)15-7-3-4-12(15)9-14(16)17/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyRBUKNPZPNJDUGN-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.93
Rot. Bonds4

About 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid

2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid (PubChem CID 61371093) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
PubChem CID61371093
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2CC(=O)O)cc1C
InChIInChI=1S/C14H19NO4S/c1-10-5-6-13(8-11(10)2)20(18,19)15-7-3-4-12(15)9-14(16)17/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyRBUKNPZPNJDUGN-UHFFFAOYSA-N
XLogP1.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 63400723
2-[1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61370104
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-2-yl]-N-methylmethanamine
CID 63249776
2-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-2-yl]acetic acid
CID 61372462
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
1-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79546629
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988761
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid (CID 61371093) is 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid is Cc1ccc(S(=O)(=O)N2CCCC2CC(=O)O)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid?
The InChIKey is RBUKNPZPNJDUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-5-6-13(8-11(10)2)20(18,19)15-7-3-4-12(15)9-14(16)17/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid?
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).