3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid

C13H17NO6S — CID 103355689

IUPAC3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC(C)(O)C1
InChIInChI=1S/C13H17NO6S/c1-13(17)5-6-14(8-13)21(18,19)11-7-9(12(15)16)3-4-10(11)20-2/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyHLVYXHJPNIIGBC-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.54
Rot. Bonds4

About 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid

3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid (PubChem CID 103355689) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
PubChem CID103355689
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC(C)(O)C1
InChIInChI=1S/C13H17NO6S/c1-13(17)5-6-14(8-13)21(18,19)11-7-9(12(15)16)3-4-10(11)20-2/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyHLVYXHJPNIIGBC-UHFFFAOYSA-N
XLogP0.54
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
3-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 107215709
1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 120968996
1-(5-bromo-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 63145982
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
4-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2456144
3-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 3982835
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 102694638
4-bromo-3-(4,4-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 62936223
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid?
The IUPAC name of 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid (CID 103355689) is 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid.
What is the SMILES notation for 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid?
The canonical SMILES for 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC(C)(O)C1.
What is the InChIKey of 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid?
The InChIKey is HLVYXHJPNIIGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-13(17)5-6-14(8-13)21(18,19)11-7-9(12(15)16)3-4-10(11)20-2/h3-4,7,17H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid?
3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid is sourced from PubChem (CID 103355689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).