3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid

C20H21NO5S — CID 110607710

IUPAC3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C)c(C(=O)C2CCCN2S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H21NO5S/c1-13-8-9-14(2)17(11-13)19(22)18-7-4-10-21(18)27(25,26)16-6-3-5-15(12-16)20(23)24/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,23,24)
InChIKeyIJRSQEVUFPWGHG-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.04
Rot. Bonds5

About 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid

3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 110607710) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID110607710
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCc1ccc(C)c(C(=O)C2CCCN2S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H21NO5S/c1-13-8-9-14(2)17(11-13)19(22)18-7-4-10-21(18)27(25,26)16-6-3-5-15(12-16)20(23)24/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,23,24)
InChIKeyIJRSQEVUFPWGHG-UHFFFAOYSA-N
XLogP3.04
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110395032
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone
CID 110410934
5-(2-carbamoylpyrrolidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079082
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110871844
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78920787
[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
CID 7063075
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 110607710) is 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid is Cc1ccc(C)c(C(=O)C2CCCN2S(=O)(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is IJRSQEVUFPWGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-8-9-14(2)17(11-13)19(22)18-7-4-10-21(18)27(25,26)16-6-3-5-15(12-16)20(23)24/h3,5-6,8-9,11-12,18H,4,7,10H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 387.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 110607710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).