methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate

C16H11F2NO4S2 — CID 20944583

IUPACmethyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H11F2NO4S2/c1-23-16(20)14-15(10-4-2-3-5-13(10)24-14)25(21,22)19-12-7-6-9(17)8-11(12)18/h2-8,19H,1H3
InChIKeyZCDMSCQEHJJRDE-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.77
Rot. Bonds4

About methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate

methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 20944583) has the molecular formula C16H11F2NO4S2 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
PubChem CID20944583
Molecular FormulaC16H11F2NO4S2
Molecular Weight383.40 g/mol
Exact Mass383.01
IUPAC Namemethyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H11F2NO4S2/c1-23-16(20)14-15(10-4-2-3-5-13(10)24-14)25(21,22)19-12-7-6-9(17)8-11(12)18/h2-8,19H,1H3
InChIKeyZCDMSCQEHJJRDE-UHFFFAOYSA-N
XLogP3.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16832090
methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120824681
methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
CID 20944650
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 120721719
methyl 2-bromo-5-[(2,4-difluorophenyl)sulfamoyl]-4-fluorobenzoate
CID 86957052
methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590
methyl 3-ethenyl-1-benzothiophene-2-carboxylate
CID 163628289
methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 20944628
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 119974414
methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 16832085
methyl 5-[5-[(2,4-difluorophenyl)sulfamoyl]thiophen-2-yl]-1,2-oxazole-3-carboxylate
CID 46341372

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate (CID 20944583) is methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1ccc(F)cc1F.
What is the InChIKey of methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is ZCDMSCQEHJJRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO4S2/c1-23-16(20)14-15(10-4-2-3-5-13(10)24-14)25(21,22)19-12-7-6-9(17)8-11(12)18/h2-8,19H,1H3.
What are the key properties of methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate?
methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).