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

C14H19NO5S — CID 102694755

IUPAC4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
SMILESCCC1CCCN1S(=O)(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C14H19NO5S/c1-3-11-5-4-8-15(11)21(18,19)13-7-6-10(14(16)17)9-12(13)20-2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyFDLPOZDDFFDSRB-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.96
Rot. Bonds5

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

4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid (PubChem CID 102694755) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
PubChem CID102694755
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
SMILESCCC1CCCN1S(=O)(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C14H19NO5S/c1-3-11-5-4-8-15(11)21(18,19)13-7-6-10(14(16)17)9-12(13)20-2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyFDLPOZDDFFDSRB-UHFFFAOYSA-N
XLogP1.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
4-chloro-3-[(2R)-2-ethylpiperidin-1-yl]sulfonylbenzoic acid
CID 93267676
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120707972
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 79186864
3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
CID 104688731
3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 102694638
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-3,4,5-trimethoxybenzamide
CID 3962822
3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid
CID 176975927

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid?
The IUPAC name of 4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid (CID 102694755) is 4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid.
What is the SMILES notation for 4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid?
The canonical SMILES for 4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid is CCC1CCCN1S(=O)(=O)c1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid?
The InChIKey is FDLPOZDDFFDSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-11-5-4-8-15(11)21(18,19)13-7-6-10(14(16)17)9-12(13)20-2/h6-7,9,11H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid?
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid is sourced from PubChem (CID 102694755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).