methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate

C17H17NO6S — CID 46763337

IUPACmethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO6S/c1-22-17(19)14-5-2-12(3-6-14)10-25(20,21)18-9-13-4-7-15-16(8-13)24-11-23-15/h2-8,18H,9-11H2,1H3
InChIKeyRZYAQPYNUQCOMB-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.82
Rot. Bonds6

About methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate

methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate (PubChem CID 46763337) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
PubChem CID46763337
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17NO6S/c1-22-17(19)14-5-2-12(3-6-14)10-25(20,21)18-9-13-4-7-15-16(8-13)24-11-23-15/h2-8,18H,9-11H2,1H3
InChIKeyRZYAQPYNUQCOMB-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate
CID 92671973
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid
CID 28514143
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
methyl 3-[2-(1,3-benzodioxol-5-yl)ethylsulfamoyl]benzoate
CID 31765938
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
CID 95045239
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 20944628
2-(1,3-benzodioxol-5-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 83954111

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate (CID 46763337) is methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate?
The InChIKey is RZYAQPYNUQCOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-22-17(19)14-5-2-12(3-6-14)10-25(20,21)18-9-13-4-7-15-16(8-13)24-11-23-15/h2-8,18H,9-11H2,1H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate?
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate has a molecular weight of 363.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate is sourced from PubChem (CID 46763337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).