methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate

C16H10ClF2NO4S2 — CID 16832085

IUPACmethyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H10ClF2NO4S2/c1-24-16(21)14-15(13-11(19)3-2-4-12(13)25-14)26(22,23)20-8-5-6-10(18)9(17)7-8/h2-7,20H,1H3
InChIKeyIYGZXHNHLFMVQL-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.42
Rot. Bonds4

About methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate

methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 16832085) has the molecular formula C16H10ClF2NO4S2 and a molecular weight of 417.84 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID16832085
Molecular FormulaC16H10ClF2NO4S2
Molecular Weight417.84 g/mol
Exact Mass416.97
IUPAC Namemethyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H10ClF2NO4S2/c1-24-16(21)14-15(13-11(19)3-2-4-12(13)25-14)26(22,23)20-8-5-6-10(18)9(17)7-8/h2-7,20H,1H3
InChIKeyIYGZXHNHLFMVQL-UHFFFAOYSA-N
XLogP4.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 20944614
methyl 5-[(2,6-difluorophenyl)sulfonylamino]-2-fluorobenzoate
CID 33490699
ethyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 8721611
N-(3-chloro-4-methylphenyl)-2,6-difluorobenzenesulfonamide
CID 3844257
N-(4-chlorophenyl)-4-fluoro-3-methoxy-1-benzothiophene-2-carboxamide
CID 50845819
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-1-benzothiophene-2-carboxylate
CID 16832196
methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 20944583
methyl 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
N-(3-chloro-4-fluorophenyl)-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
CID 53085849
methyl 2-[4-[(3-chloro-4-fluorophenyl)sulfamoyl]phenoxy]acetate
CID 1210695
3-[(3-chloro-4-fluorophenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 109062198
N-(3-chloro-4-fluorophenyl)-5-methylthiophene-2-sulfonamide
CID 18191076

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 16832085) is methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is IYGZXHNHLFMVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2NO4S2/c1-24-16(21)14-15(13-11(19)3-2-4-12(13)25-14)26(22,23)20-8-5-6-10(18)9(17)7-8/h2-7,20H,1H3.
What are the key properties of methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate?
methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 417.84 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-fluorophenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 16832085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).