3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid

C14H19NO4S — CID 60973510

IUPAC3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
SMILESCCC1CCCN1S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H19NO4S/c1-3-12-5-4-8-15(12)20(18,19)13-9-11(14(16)17)7-6-10(13)2/h6-7,9,12H,3-5,8H2,1-2H3,(H,16,17)
InChIKeySWMDMVWWHDIVEY-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.26
Rot. Bonds4

About 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid

3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid (PubChem CID 60973510) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
PubChem CID60973510
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
SMILESCCC1CCCN1S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H19NO4S/c1-3-12-5-4-8-15(12)20(18,19)13-9-11(14(16)17)7-6-10(13)2/h6-7,9,12H,3-5,8H2,1-2H3,(H,16,17)
InChIKeySWMDMVWWHDIVEY-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120711644
ethyl 4-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712093
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
3-(2,6-dimethylpiperidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 43105856
3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 79186864
3-[1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469187
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54882639

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid (CID 60973510) is 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid is CCC1CCCN1S(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
The InChIKey is SWMDMVWWHDIVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-12-5-4-8-15(12)20(18,19)13-9-11(14(16)17)7-6-10(13)2/h6-7,9,12H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid?
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 60973510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).