4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid

C14H12N2O6S — CID 108893705

IUPAC4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O6S/c17-14(15-9-1-4-11(5-2-9)23(18,19)20)16-10-3-6-12-13(7-10)22-8-21-12/h1-7H,8H2,(H2,15,16,17)(H,18,19,20)
InChIKeyXKFWHWFGYBAQFG-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.31
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid

4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid (PubChem CID 108893705) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
PubChem CID108893705
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O6S/c17-14(15-9-1-4-11(5-2-9)23(18,19)20)16-10-3-6-12-13(7-10)22-8-21-12/h1-7H,8H2,(H2,15,16,17)(H,18,19,20)
InChIKeyXKFWHWFGYBAQFG-UHFFFAOYSA-N
XLogP2.31
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
1-(1,3-benzodioxol-5-yl)-3-(3-hydroxyphenyl)urea
CID 108893703
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
1-(1,3-benzodioxol-5-yl)-3-(2-oxo-1,3-dihydroinden-5-yl)urea
CID 164948255
1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
CID 17267012
N-(1,3-benzodioxol-5-yl)-4-(methylsulfamoyl)benzamide
CID 27648630
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid (CID 108893705) is 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid?
The InChIKey is XKFWHWFGYBAQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-14(15-9-1-4-11(5-2-9)23(18,19)20)16-10-3-6-12-13(7-10)22-8-21-12/h1-7H,8H2,(H2,15,16,17)(H,18,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid?
4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid has a molecular weight of 336.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid is sourced from PubChem (CID 108893705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).