3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid

C17H17NO6S — CID 56797703

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Nc2cccc3c2OCCO3)cc1
InChIInChI=1S/C17H17NO6S/c19-16(20)9-6-12-4-7-13(8-5-12)25(21,22)18-14-2-1-3-15-17(14)24-11-10-23-15/h1-5,7-8,18H,6,9-11H2,(H,19,20)
InChIKeyKMPSUEJOFYNXBA-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.28
Rot. Bonds6

About 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid

3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid (PubChem CID 56797703) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid
PubChem CID56797703
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)Nc2cccc3c2OCCO3)cc1
InChIInChI=1S/C17H17NO6S/c19-16(20)9-6-12-4-7-13(8-5-12)25(21,22)18-14-2-1-3-15-17(14)24-11-10-23-15/h1-5,7-8,18H,6,9-11H2,(H,19,20)
InChIKeyKMPSUEJOFYNXBA-UHFFFAOYSA-N
XLogP2.28
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,3-dihydro-1-benzofuran-4-ylsulfamoyl)phenyl]propanoic acid
CID 166222433
3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid
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3-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]propanoic acid
CID 9234680
3-[4-[[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]sulfamoyl]phenyl]propanoic acid
CID 24663379
3-[4-[(4-morpholin-4-ylphenyl)sulfamoyl]phenyl]propanoic acid
CID 8003799
3-[4-[(2-chloro-4-methylphenyl)sulfamoyl]phenyl]propanoic acid
CID 7516441
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
3-[4-(naphthalen-2-ylsulfamoyl)phenyl]propanoic acid
CID 9234966
3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid
CID 67970147
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 60544080
3-[4-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]phenyl]propanoic acid
CID 24580865
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylsulfonylamino)acetic acid
CID 136549742

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid (CID 56797703) is 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)Nc2cccc3c2OCCO3)cc1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid?
The InChIKey is KMPSUEJOFYNXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c19-16(20)9-6-12-4-7-13(8-5-12)25(21,22)18-14-2-1-3-15-17(14)24-11-10-23-15/h1-5,7-8,18H,6,9-11H2,(H,19,20).
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid?
3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid has a molecular weight of 363.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)phenyl]propanoic acid is sourced from PubChem (CID 56797703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).