3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid

C13H17NO4S — CID 79189026

IUPAC3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1C
InChIInChI=1S/C13H17NO4S/c1-9-7-14(8-10(9)2)19(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyCOBCBCYGFJRXCC-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.66
Rot. Bonds3

About 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid

3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 79189026) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID79189026
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1C
InChIInChI=1S/C13H17NO4S/c1-9-7-14(8-10(9)2)19(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyCOBCBCYGFJRXCC-UHFFFAOYSA-N
XLogP1.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
(3S,4S)-1-[3-(cyclopropylcarbamoyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104117
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215477

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 79189026) is 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1C.
What is the InChIKey of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is COBCBCYGFJRXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-7-14(8-10(9)2)19(17,18)12-5-3-4-11(6-12)13(15)16/h3-6,9-10H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 79189026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).