3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid

C17H17NO6S — CID 56797701

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc2c1OCCO2
InChIInChI=1S/C17H17NO6S/c1-2-11-6-7-12(17(19)20)10-15(11)25(21,22)18-13-4-3-5-14-16(13)24-9-8-23-14/h3-7,10,18H,2,8-9H2,1H3,(H,19,20)
InChIKeyPUBOWUSHJFLOLL-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.52
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid

3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid (PubChem CID 56797701) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid
PubChem CID56797701
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc2c1OCCO2
InChIInChI=1S/C17H17NO6S/c1-2-11-6-7-12(17(19)20)10-15(11)25(21,22)18-13-4-3-5-14-16(13)24-9-8-23-14/h3-7,10,18H,2,8-9H2,1H3,(H,19,20)
InChIKeyPUBOWUSHJFLOLL-UHFFFAOYSA-N
XLogP2.52
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid
CID 56797703
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylbenzenesulfonamide
CID 167937246
4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid
CID 155271684
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-(1,2,4-triazin-3-ylsulfamoyl)benzoic acid
CID 114387125
N-(2-ethylphenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758931
4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid
CID 155271519
4-ethyl-3-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911938
3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-ethylbenzoic acid
CID 60531945
5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 47062073

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid (CID 56797701) is 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cccc2c1OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid?
The InChIKey is PUBOWUSHJFLOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-2-11-6-7-12(17(19)20)10-15(11)25(21,22)18-13-4-3-5-14-16(13)24-9-8-23-14/h3-7,10,18H,2,8-9H2,1H3,(H,19,20).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid?
3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid has a molecular weight of 363.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid is sourced from PubChem (CID 56797701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).