2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid

C13H15NO5S — CID 114408331

IUPAC2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
SMILESCC1=CCN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC1
InChIInChI=1S/C13H15NO5S/c1-9-4-6-14(7-5-9)20(18,19)10-2-3-12(15)11(8-10)13(16)17/h2-4,8,15H,5-7H2,1H3,(H,16,17)
InChIKeyPXVKBMUXOFDCSV-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.43
Rot. Bonds3

About 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid

2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid (PubChem CID 114408331) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
PubChem CID114408331
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
SMILESCC1=CCN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC1
InChIInChI=1S/C13H15NO5S/c1-9-4-6-14(7-5-9)20(18,19)10-2-3-12(15)11(8-10)13(16)17/h2-4,8,15H,5-7H2,1H3,(H,16,17)
InChIKeyPXVKBMUXOFDCSV-UHFFFAOYSA-N
XLogP1.43
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid
CID 66085075
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215836
1-methyl-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylic acid
CID 113437784
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 107091719
5-(4-ethylpiperazin-1-yl)sulfonyl-2-hydroxybenzamide
CID 70847897
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407765
[2-ethoxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 114414420
2-methyl-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 29266576

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid (CID 114408331) is 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid is CC1=CCN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The InChIKey is PXVKBMUXOFDCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-9-4-6-14(7-5-9)20(18,19)10-2-3-12(15)11(8-10)13(16)17/h2-4,8,15H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 114408331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).