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

C16H15NO6S — CID 92671973

IUPACmethyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO6S/c1-21-16(18)12-4-2-11(3-5-12)9-24(19,20)17-13-6-7-14-15(8-13)23-10-22-14/h2-8,17H,9-10H2,1H3
InChIKeyPXXNVMGZILHWJQ-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.14
Rot. Bonds5

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

methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate (PubChem CID 92671973) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate
PubChem CID92671973
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15NO6S/c1-21-16(18)12-4-2-11(3-5-12)9-24(19,20)17-13-6-7-14-15(8-13)23-10-22-14/h2-8,17H,9-10H2,1H3
InChIKeyPXXNVMGZILHWJQ-UHFFFAOYSA-N
XLogP2.14
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337
methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
CID 92683512
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
CID 92681479
methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
CID 61460557
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
ethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)benzoate
CID 2106204
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
methyl 4-[[2-(1,3-benzodioxol-5-ylsulfonylamino)acetyl]amino]benzoate
CID 112999981
methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylmethyl]benzoate
CID 28632468

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate (CID 92671973) is methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate is COC(=O)c1ccc(CS(=O)(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate?
The InChIKey is PXXNVMGZILHWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-21-16(18)12-4-2-11(3-5-12)9-24(19,20)17-13-6-7-14-15(8-13)23-10-22-14/h2-8,17H,9-10H2,1H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate?
methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate has a molecular weight of 349.36 g/mol, XLogP of 2.14, 5 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-ylsulfamoylmethyl)benzoate is sourced from PubChem (CID 92671973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).