methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate

C17H17NO6S — CID 31765938

IUPACmethyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H17NO6S/c1-22-17(19)13-3-2-4-14(10-13)25(20,21)18-8-7-12-5-6-15-16(9-12)24-11-23-15/h2-6,9-10,18H,7-8,11H2,1H3
InChIKeyDRBYMCPJYIEOBS-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.72
Rot. Bonds6

About methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate

methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate (PubChem CID 31765938) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
PubChem CID31765938
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H17NO6S/c1-22-17(19)13-3-2-4-14(10-13)25(20,21)18-8-7-12-5-6-15-16(9-12)24-11-23-15/h2-6,9-10,18H,7-8,11H2,1H3
InChIKeyDRBYMCPJYIEOBS-UHFFFAOYSA-N
XLogP1.72
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichlorobenzenesulfonamide
CID 18197812
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dichlorobenzenesulfonamide
CID 3807874
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)benzoate
CID 16520956
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 24661271
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110601258
methyl 3-(3-hydroxybutylsulfamoyl)benzoate
CID 64913335

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate (CID 31765938) is methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate?
The InChIKey is DRBYMCPJYIEOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-22-17(19)13-3-2-4-14(10-13)25(20,21)18-8-7-12-5-6-15-16(9-12)24-11-23-15/h2-6,9-10,18H,7-8,11H2,1H3.
What are the key properties of methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate?
methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate has a molecular weight of 363.39 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 31765938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).