methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate

C23H20N2O7S — CID 31701349

IUPACmethyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H20N2O7S/c1-30-23(27)15-5-4-6-17(13-15)33(28,29)25-19-8-3-2-7-18(19)22(26)24-16-9-10-20-21(14-16)32-12-11-31-20/h2-10,13-14,25H,11-12H2,1H3,(H,24,26)
InChIKeyYQZGFHXDTPGTIN-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate

methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate (PubChem CID 31701349) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate
PubChem CID31701349
Molecular FormulaC23H20N2O7S
Molecular Weight468.49 g/mol
Exact Mass468.10
IUPAC Namemethyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C23H20N2O7S/c1-30-23(27)15-5-4-6-17(13-15)33(28,29)25-19-8-3-2-7-18(19)22(26)24-16-9-10-20-21(14-16)32-12-11-31-20/h2-10,13-14,25H,11-12H2,1H3,(H,24,26)
InChIKeyYQZGFHXDTPGTIN-UHFFFAOYSA-N
XLogP3.30
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]-2,5-dimethylfuran-3-carboxylate
CID 43069695
5-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoyl]amino]-2-fluorobenzamide
CID 55618964
N-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 2336815
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydrazinylbenzamide
CID 62237289
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzamide
CID 24502130
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-3-methylbenzamide
CID 2996052
N-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 9313924
methyl 3-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]sulfamoyl]benzoate
CID 94612899
methyl 3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]benzoate
CID 51335512
methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate
CID 110699611
methyl 2-(3,4-dihydro-2H-chromen-6-ylsulfonylamino)benzoate
CID 110705670

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate (CID 31701349) is methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate?
The InChIKey is YQZGFHXDTPGTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7S/c1-30-23(27)15-5-4-6-17(13-15)33(28,29)25-19-8-3-2-7-18(19)22(26)24-16-9-10-20-21(14-16)32-12-11-31-20/h2-10,13-14,25H,11-12H2,1H3,(H,24,26).
What are the key properties of methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate?
methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate has a molecular weight of 468.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 31701349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).