2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid

C18H19NO5S — CID 95715201

IUPAC2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid
SMILESCOc1ccccc1S(=O)(=O)N1CC[C@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C18H19NO5S/c1-24-16-8-4-5-9-17(16)25(22,23)19-11-10-13(12-19)14-6-2-3-7-15(14)18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyLREQPABZTUUMON-ZDUSSCGKSA-N
MW361.42 g/mol
LogP2.57
Rot. Bonds5

About 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid

2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid (PubChem CID 95715201) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid
PubChem CID95715201
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid
SMILESCOc1ccccc1S(=O)(=O)N1CC[C@H](c2ccccc2C(=O)O)C1
InChIInChI=1S/C18H19NO5S/c1-24-16-8-4-5-9-17(16)25(22,23)19-11-10-13(12-19)14-6-2-3-7-15(14)18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyLREQPABZTUUMON-ZDUSSCGKSA-N
XLogP2.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2,6-difluorophenyl)sulfonyl-3-(2-methoxyphenyl)pyrrolidine
CID 96507301
2-[1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 56910155
5-[(3S)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129346859
2-[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]benzoic acid
CID 95725201
[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972182
(3S)-3-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine
CID 95632946
1-[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
CID 91813618
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704
2-[(3R)-1-morpholin-4-ylsulfonylpyrrolidin-3-yl]benzoic acid
CID 95710485
[1-(2-methoxyphenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960870
3-ethyl-1-(2-methoxyphenyl)sulfonylpiperidin-4-amine
CID 81458430
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid (CID 95715201) is 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid is COc1ccccc1S(=O)(=O)N1CC[C@H](c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid?
The InChIKey is LREQPABZTUUMON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-24-16-8-4-5-9-17(16)25(22,23)19-11-10-13(12-19)14-6-2-3-7-15(14)18(20)21/h2-9,13H,10-12H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid?
2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95715201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).