2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid

C14H19NO5S — CID 103531318

IUPAC2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCC(OC)C2)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-10-4-5-12(8-13(10)14(16)17)21(18,19)15-7-6-11(9-15)20-2/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyAYEWBQYIAUFWEL-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.36
Rot. Bonds5

About 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid

2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 103531318) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID103531318
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCC(OC)C2)cc1C(=O)O
InChIInChI=1S/C14H19NO5S/c1-3-10-4-5-12(8-13(10)14(16)17)21(18,19)15-7-6-11(9-15)20-2/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyAYEWBQYIAUFWEL-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531339
2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215121
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215626
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 103541366
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid (CID 103531318) is 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid is CCc1ccc(S(=O)(=O)N2CCC(OC)C2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is AYEWBQYIAUFWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-3-10-4-5-12(8-13(10)14(16)17)21(18,19)15-7-6-11(9-15)20-2/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid?
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 103531318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).