3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid

C14H17NO4S — CID 114408300

IUPAC3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N1CC=CCC1
InChIInChI=1S/C14H17NO4S/c1-2-11-6-7-12(14(16)17)10-13(11)20(18,19)15-8-4-3-5-9-15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17)
InChIKeyZDXXKNVFBUKXIM-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.90
Rot. Bonds4

About 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid

3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid (PubChem CID 114408300) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid
PubChem CID114408300
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)N1CC=CCC1
InChIInChI=1S/C14H17NO4S/c1-2-11-6-7-12(14(16)17)10-13(11)20(18,19)15-8-4-3-5-9-15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17)
InChIKeyZDXXKNVFBUKXIM-UHFFFAOYSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.90
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

4-ethyl-3-(3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 43311495
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-(2-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 43311471
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-5-methylfuran-2-yl]methanol
CID 114413744
4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43542006
(4-ethyl-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 43058655
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
3-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-ethylbenzoic acid
CID 63694476
3-cyclohex-2-en-1-ylsulfonyl-4-ethylbenzoic acid
CID 114620227
3-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119250337
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-fluorobenzoic acid
CID 79188648

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid?
The IUPAC name of 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid (CID 114408300) is 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid?
The canonical SMILES for 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)N1CC=CCC1.
What is the InChIKey of 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid?
The InChIKey is ZDXXKNVFBUKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-2-11-6-7-12(14(16)17)10-13(11)20(18,19)15-8-4-3-5-9-15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17).
What are the key properties of 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid?
3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-4-ethylbenzoic acid is sourced from PubChem (CID 114408300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).