3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid

C11H13NO6S — CID 28514143

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO6S/c13-11(14)3-4-19(15,16)12-6-8-1-2-9-10(5-8)18-7-17-9/h1-2,5,12H,3-4,6-7H2,(H,13,14)
InChIKeyKDRAKHLIOKPPRT-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.31
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid (PubChem CID 28514143) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid
PubChem CID28514143
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO6S/c13-11(14)3-4-19(15,16)12-6-8-1-2-9-10(5-8)18-7-17-9/h1-2,5,12H,3-4,6-7H2,(H,13,14)
InChIKeyKDRAKHLIOKPPRT-UHFFFAOYSA-N
XLogP0.31
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1-sulfonamide
CID 47371399
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)ethanesulfonamide
CID 110780565
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
2-(1,3-benzodioxol-5-ylmethylamino)-N-methylethanesulfonamide
CID 106333551
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
CID 1075102
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid (CID 28514143) is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid is O=C(O)CCS(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid?
The InChIKey is KDRAKHLIOKPPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-11(14)3-4-19(15,16)12-6-8-1-2-9-10(5-8)18-7-17-9/h1-2,5,12H,3-4,6-7H2,(H,13,14).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid?
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid is sourced from PubChem (CID 28514143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).