2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid

C13H17NO5S — CID 107215121

IUPAC2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CC[C@H](O)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-2-9-3-4-11(7-12(9)13(16)17)20(18,19)14-6-5-10(15)8-14/h3-4,7,10,15H,2,5-6,8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyUEONMXLAQFJHNW-JTQLQIEISA-N
MW299.35 g/mol
LogP0.70
Rot. Bonds4

About 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid

2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 107215121) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID107215121
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CC[C@H](O)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-2-9-3-4-11(7-12(9)13(16)17)20(18,19)14-6-5-10(15)8-14/h3-4,7,10,15H,2,5-6,8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyUEONMXLAQFJHNW-JTQLQIEISA-N
XLogP0.70
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 107212087
2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 115965051
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
1-(4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 55133087
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-2-(trifluoromethyl)benzoic acid
CID 167954773
4-(3-hydroxypyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)benzoic acid
CID 167755952
2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215626
1-(3-amino-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918017
2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 136581701
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
2-ethyl-5-[[(1R,5R)-1-(fluoromethyl)-3-azabicyclo[3.2.0]heptan-3-yl]sulfonyl]benzoic acid
CID 166253772
2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 102956749

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid (CID 107215121) is 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid is CCc1ccc(S(=O)(=O)N2CC[C@H](O)C2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is UEONMXLAQFJHNW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-9-3-4-11(7-12(9)13(16)17)20(18,19)14-6-5-10(15)8-14/h3-4,7,10,15H,2,5-6,8H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid?
2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 107215121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).