2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid

C12H15NO5S — CID 737348

IUPAC2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-18-11-5-4-9(8-10(11)12(14)15)19(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyOMZGXILDEBYINK-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.18
Rot. Bonds4

About 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid

2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 737348) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID737348
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C12H15NO5S/c1-18-11-5-4-9(8-10(11)12(14)15)19(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyOMZGXILDEBYINK-UHFFFAOYSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 5-sulfamoyl-o-anisate
CID 118390
2-methoxy-5-(N-((tetrahydrofuran-2-yl)methyl)sulfamoyl)benzoic acid
CID 2891931
2-Hydroxy-5-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1652848
5-(Diethylsulfamoyl)-2-methoxybenzoic acid
CID 16463044
2-Ethoxy-5-(4-methyl-1-piperazinylsulfonyl)benzoic acid
CID 12134865
o-Anisic acid, 5-(fluorosulfonyl)-
CID 308458
5-{[(4-Carboxybutyl)amino]sulfonyl}-2-methoxybenzoic acid
CID 2355944
(2-Oxo-2-pyrrolidin-1-ylethyl) 5-(diethylsulfamoyl)-2-hydroxybenzoate
CID 2361888
5-(5-Carboxy-pentylsulfamoyl)-2-methoxy-benzoic acid
CID 2404298
(2-Methoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9106949
5-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
2-Ethoxy-5-[(4-phenylpiperidino)sulfonyl]benzenecarboxylic acid
CID 3776753

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid (CID 737348) is 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid is COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is OMZGXILDEBYINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-18-11-5-4-9(8-10(11)12(14)15)19(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid?
2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid has a molecular weight of 285.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 737348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).