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

C13H17NO6S — CID 103531339

IUPAC2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(OC)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO6S/c1-19-9-5-6-14(8-9)21(17,18)10-3-4-12(20-2)11(7-10)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyLAYRWMFYYDJEOR-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.80
Rot. Bonds5

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

2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 103531339) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID103531339
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(OC)C2)cc1C(=O)O
InChIInChI=1S/C13H17NO6S/c1-19-9-5-6-14(8-9)21(17,18)10-3-4-12(20-2)11(7-10)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyLAYRWMFYYDJEOR-UHFFFAOYSA-N
XLogP0.80
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
2-methoxy-5-(4-methoxy-3,3-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 166259283
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
5-(4-amino-3-methylpiperidin-1-yl)sulfonyl-2-methoxybenzamide
CID 119983942
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
CID 119989115
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
2-[1-(3-carbamoyl-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetic acid
CID 146024578

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid (CID 103531339) is 2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid is COc1ccc(S(=O)(=O)N2CCC(OC)C2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is LAYRWMFYYDJEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-19-9-5-6-14(8-9)21(17,18)10-3-4-12(20-2)11(7-10)13(15)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid?
2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 103531339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).