3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid

C15H20N2O7S — CID 176975927

IUPAC3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid
SMILESCOC[C@H]1CCCN1S(=O)(=O)NC(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C15H20N2O7S/c1-23-9-11-4-3-7-17(11)25(21,22)16-14(18)12-6-5-10(15(19)20)8-13(12)24-2/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyYPFMWUUXMSSYGJ-LLVKDONJSA-N
MW372.40 g/mol
LogP0.48
Rot. Bonds7

About 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid

3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid (PubChem CID 176975927) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid
PubChem CID176975927
Molecular FormulaC15H20N2O7S
Molecular Weight372.40 g/mol
Exact Mass372.10
IUPAC Name3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid
SMILESCOC[C@H]1CCCN1S(=O)(=O)NC(=O)c1ccc(C(=O)O)cc1OC
InChIInChI=1S/C15H20N2O7S/c1-23-9-11-4-3-7-17(11)25(21,22)16-14(18)12-6-5-10(15(19)20)8-13(12)24-2/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyYPFMWUUXMSSYGJ-LLVKDONJSA-N
XLogP0.48
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamic acid
CID 68551134
4-(2-ethylpyrrolidin-1-yl)sulfonyl-3-methoxybenzoic acid
CID 102694755
2-methoxy-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 167743860
3,4-dimethoxy-N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]benzamide
CID 110750237
N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549717
methyl 2-methoxy-4-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712112
6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129495333
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
4-(cyclopentylsulfamoyl)-3-methoxybenzoic acid
CID 102694641
4-methoxy-3-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106588718
4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
CID 131917228
3,4-dimethoxy-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286421

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid (CID 176975927) is 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid is COC[C@H]1CCCN1S(=O)(=O)NC(=O)c1ccc(C(=O)O)cc1OC.
What is the InChIKey of 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid?
The InChIKey is YPFMWUUXMSSYGJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N2O7S/c1-23-9-11-4-3-7-17(11)25(21,22)16-14(18)12-6-5-10(15(19)20)8-13(12)24-2/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,18)(H,19,20)/t11-/m1/s1.
What are the key properties of 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid?
3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid has a molecular weight of 372.40 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylcarbamoyl]benzoic acid is sourced from PubChem (CID 176975927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).