methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

C18H15NO6S2 — CID 20944628

IUPACmethyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO6S2/c1-23-18(20)16-17(12-4-2-3-5-15(12)26-16)27(21,22)19-9-11-6-7-13-14(8-11)25-10-24-13/h2-8,19H,9-10H2,1H3
InChIKeyJITUOXGZHNXFHM-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.90
Rot. Bonds5

About methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (PubChem CID 20944628) has the molecular formula C18H15NO6S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
PubChem CID20944628
Molecular FormulaC18H15NO6S2
Molecular Weight405.45 g/mol
Exact Mass405.03
IUPAC Namemethyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO6S2/c1-23-18(20)16-17(12-4-2-3-5-15(12)26-16)27(21,22)19-9-11-6-7-13-14(8-11)25-10-24-13/h2-8,19H,9-10H2,1H3
InChIKeyJITUOXGZHNXFHM-UHFFFAOYSA-N
XLogP2.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 120721719
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666319
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 5224305
methyl 4-(1,3-benzodioxol-5-ylmethylsulfamoylmethyl)benzoate
CID 46763337
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)benzoate
CID 16520956

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (CID 20944628) is methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The InChIKey is JITUOXGZHNXFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6S2/c1-23-18(20)16-17(12-4-2-3-5-15(12)26-16)27(21,22)19-9-11-6-7-13-14(8-11)25-10-24-13/h2-8,19H,9-10H2,1H3.
What are the key properties of methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).