3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate

C16H14NO6S- — CID 7516354

IUPAC3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO6S/c18-16(19)8-3-11-1-5-13(6-2-11)24(20,21)17-12-4-7-14-15(9-12)23-10-22-14/h1-2,4-7,9,17H,3,8,10H2,(H,18,19)/p-1
InChIKeyCEGNEKUHNXRNPP-UHFFFAOYSA-M
MW348.36 g/mol
LogP0.90
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate

3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate (PubChem CID 7516354) has the molecular formula C16H14NO6S- and a molecular weight of 348.36 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate
PubChem CID7516354
Molecular FormulaC16H14NO6S-
Molecular Weight348.36 g/mol
Exact Mass348.05
IUPAC Name3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO6S/c18-16(19)8-3-11-1-5-13(6-2-11)24(20,21)17-12-4-7-14-15(9-12)23-10-22-14/h1-2,4-7,9,17H,3,8,10H2,(H,18,19)/p-1
InChIKeyCEGNEKUHNXRNPP-UHFFFAOYSA-M
XLogP0.90
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylsulfamoyl)phenyl]propanoate
CID 9238932
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 1254841
N-(1,3-benzodioxol-5-yl)-3-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
CID 2200896
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 2579514
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]propanoate
CID 8009335
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 17473344

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate (CID 7516354) is 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate is O=C([O-])CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate?
The InChIKey is CEGNEKUHNXRNPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO6S/c18-16(19)8-3-11-1-5-13(6-2-11)24(20,21)17-12-4-7-14-15(9-12)23-10-22-14/h1-2,4-7,9,17H,3,8,10H2,(H,18,19)/p-1.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate?
3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate has a molecular weight of 348.36 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 7516354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).