3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid

C14H13NO7S — CID 167963268

IUPAC3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(Cc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccoc1
InChIInChI=1S/C14H13NO7S/c16-14(17)11(15-23(18,19)10-3-4-20-7-10)5-9-1-2-12-13(6-9)22-8-21-12/h1-4,6-7,11,15H,5,8H2,(H,16,17)
InChIKeyFBFYJVMPAYDVKH-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.98
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid

3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid (PubChem CID 167963268) has the molecular formula C14H13NO7S and a molecular weight of 339.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid
PubChem CID167963268
Molecular FormulaC14H13NO7S
Molecular Weight339.33 g/mol
Exact Mass339.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid
SMILESO=C(O)C(Cc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccoc1
InChIInChI=1S/C14H13NO7S/c16-14(17)11(15-23(18,19)10-3-4-20-7-10)5-9-1-2-12-13(6-9)22-8-21-12/h1-4,6-7,11,15H,5,8H2,(H,16,17)
InChIKeyFBFYJVMPAYDVKH-UHFFFAOYSA-N
XLogP0.98
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 146127624
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 30143645
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
2-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanoic acid
CID 82488672
(2R)-3-(4-fluorophenyl)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 7269150
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643188
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871412
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 94862956

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid (CID 167963268) is 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid is O=C(O)C(Cc1ccc2c(c1)OCO2)NS(=O)(=O)c1ccoc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid?
The InChIKey is FBFYJVMPAYDVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7S/c16-14(17)11(15-23(18,19)10-3-4-20-7-10)5-9-1-2-12-13(6-9)22-8-21-12/h1-4,6-7,11,15H,5,8H2,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid?
3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid has a molecular weight of 339.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(furan-3-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 167963268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).