3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid

C16H13NO4S2 — CID 56942170

IUPAC3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
SMILESCc1ccc2sc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C16H13NO4S2/c1-10-5-6-14-12(7-10)9-15(22-14)23(20,21)17-13-4-2-3-11(8-13)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyZISBZXMFLIGXFA-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.71
Rot. Bonds4

About 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid

3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid (PubChem CID 56942170) has the molecular formula C16H13NO4S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
PubChem CID56942170
Molecular FormulaC16H13NO4S2
Molecular Weight347.42 g/mol
Exact Mass347.03
IUPAC Name3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
SMILESCc1ccc2sc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2c1
InChIInChI=1S/C16H13NO4S2/c1-10-5-6-14-12(7-10)9-15(22-14)23(20,21)17-13-4-2-3-11(8-13)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyZISBZXMFLIGXFA-UHFFFAOYSA-N
XLogP3.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 103798260
N-hydroxy-5-methyl-1-benzothiophene-2-sulfonamide
CID 59030871
3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoic acid
CID 106265350
5-[(3-carbamoylphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 43241380
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 66799915
3-[(methylsulfonimidoyl)amino]benzoic acid
CID 164648451
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
5-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 166239536
3-(1H-pyrrol-3-ylsulfonylamino)benzoic acid
CID 43294331
3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid
CID 70326777
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid (CID 56942170) is 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid is Cc1ccc2sc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc2c1.
What is the InChIKey of 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
The InChIKey is ZISBZXMFLIGXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S2/c1-10-5-6-14-12(7-10)9-15(22-14)23(20,21)17-13-4-2-3-11(8-13)16(18)19/h2-9,17H,1H3,(H,18,19).
What are the key properties of 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid?
3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid has a molecular weight of 347.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 56942170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).