methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate

C19H16N2O6S2 — CID 56543247

IUPACmethyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1O
InChIInChI=1S/C19H16N2O6S2/c1-27-19(24)14-4-2-5-15(17(14)22)20-18(23)12-7-9-13(10-8-12)21-29(25,26)16-6-3-11-28-16/h2-11,21-22H,1H3,(H,20,23)
InChIKeyHGTPCMMFAFPPEB-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate

methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate (PubChem CID 56543247) has the molecular formula C19H16N2O6S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate
PubChem CID56543247
Molecular FormulaC19H16N2O6S2
Molecular Weight432.48 g/mol
Exact Mass432.04
IUPAC Namemethyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1O
InChIInChI=1S/C19H16N2O6S2/c1-27-19(24)14-4-2-5-15(17(14)22)20-18(23)12-7-9-13(10-8-12)21-29(25,26)16-6-3-11-28-16/h2-11,21-22H,1H3,(H,20,23)
InChIKeyHGTPCMMFAFPPEB-UHFFFAOYSA-N
XLogP3.29
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-3-(thiophen-2-ylsulfonylamino)benzoate
CID 108783728
N-[2-(difluoromethoxy)phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 37311988
2-hydroxy-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 104833093
N-ethoxy-4-(thiophen-2-ylsulfonylamino)benzamide
CID 17470879
methyl 2-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]acetate
CID 8840841
methyl 2-[[5-(thiophen-2-ylsulfonylamino)-2-pyridinyl]amino]benzoate
CID 113020656
N-[4-(3-methylbutanoylamino)phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 33026888
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
methyl 2-hydroxy-3-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543092
N-(2,3-dimethylphenyl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55786528
4-butoxy-N-[2-(thiophen-2-ylsulfonylamino)phenyl]benzamide
CID 30885606
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 24680132

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate (CID 56543247) is methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate?
The InChIKey is HGTPCMMFAFPPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S2/c1-27-19(24)14-4-2-5-15(17(14)22)20-18(23)12-7-9-13(10-8-12)21-29(25,26)16-6-3-11-28-16/h2-11,21-22H,1H3,(H,20,23).
What are the key properties of methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate?
methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate has a molecular weight of 432.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 56543247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).