methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate

C12H15NO6S — CID 61460557

IUPACmethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO6S/c1-17-12(14)3-2-6-20(15,16)13-9-4-5-10-11(7-9)19-8-18-10/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyLTLPYDNBWUETRN-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.11
Rot. Bonds6

About methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate

methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate (PubChem CID 61460557) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
PubChem CID61460557
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO6S/c1-17-12(14)3-2-6-20(15,16)13-9-4-5-10-11(7-9)19-8-18-10/h4-5,7,13H,2-3,6,8H2,1H3
InChIKeyLTLPYDNBWUETRN-UHFFFAOYSA-N
XLogP1.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(1,3-benzodioxol-5-ylsulfamoylmethyl)benzoate
CID 92671973
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
methyl 4-[(3-carbamoyl-4-chlorophenyl)sulfamoyl]butanoate
CID 61460334
methyl 4-[(4-propan-2-ylphenyl)sulfamoyl]butanoate
CID 61460718
methyl 4-[(4-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460482
methyl 4-[(4-carbamoyl-3-chlorophenyl)sulfamoyl]butanoate
CID 61460424
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
CID 61457458
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 54944704
methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate (CID 61460557) is methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate is COC(=O)CCCS(=O)(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate?
The InChIKey is LTLPYDNBWUETRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-17-12(14)3-2-6-20(15,16)13-9-4-5-10-11(7-9)19-8-18-10/h4-5,7,13H,2-3,6,8H2,1H3.
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate?
methyl 4-(1,3-benzodioxol-5-ylsulfamoyl)butanoate has a molecular weight of 301.32 g/mol, XLogP of 1.11, 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-ylsulfamoyl)butanoate is sourced from PubChem (CID 61460557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).