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

C13H15NO4S — CID 106313430

IUPAC4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
SMILESCC1=CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H15NO4S/c1-10-3-2-8-14(9-10)19(17,18)12-6-4-11(5-7-12)13(15)16/h3-7H,2,8-9H2,1H3,(H,15,16)
InChIKeyJIKGYNZXDLAUPP-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.73
Rot. Bonds3

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

4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid (PubChem CID 106313430) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
PubChem CID106313430
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
SMILESCC1=CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H15NO4S/c1-10-3-2-8-14(9-10)19(17,18)12-6-4-11(5-7-12)13(15)16/h3-7H,2,8-9H2,1H3,(H,15,16)
InChIKeyJIKGYNZXDLAUPP-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]thiophene-3-carboxylic acid
CID 106313498
N-methyl-1-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methanamine
CID 106315326
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
3-bromo-4-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313475
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
1-[7-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 100637360
4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)sulfonyl]benzoic acid
CID 110722524
2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]ethanamine
CID 106317319
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
3-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenoxy]propan-1-amine
CID 106317342
N-ethyl-2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]ethanamine
CID 106317140
3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114172233

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid (CID 106313430) is 4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid is CC1=CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The InChIKey is JIKGYNZXDLAUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-10-3-2-8-14(9-10)19(17,18)12-6-4-11(5-7-12)13(15)16/h3-7H,2,8-9H2,1H3,(H,15,16).
What are the key properties of 4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 106313430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).