4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid

C21H20N2O7S2 — CID 22307958

IUPAC4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3C)cs2)c(C(=O)O)cc1OC
InChIInChI=1S/C21H20N2O7S2/c1-12-6-4-5-7-15(12)23-32(27,28)13-8-19(31-11-13)20(24)22-16-10-18(30-3)17(29-2)9-14(16)21(25)26/h4-11,23H,1-3H3,(H,22,24)(H,25,26)
InChIKeyNUFXJSQZWAAWJT-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.83
Rot. Bonds8

About 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid

4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid (PubChem CID 22307958) has the molecular formula C21H20N2O7S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
PubChem CID22307958
Molecular FormulaC21H20N2O7S2
Molecular Weight476.53 g/mol
Exact Mass476.07
IUPAC Name4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3C)cs2)c(C(=O)O)cc1OC
InChIInChI=1S/C21H20N2O7S2/c1-12-6-4-5-7-15(12)23-32(27,28)13-8-19(31-11-13)20(24)22-16-10-18(30-3)17(29-2)9-14(16)21(25)26/h4-11,23H,1-3H3,(H,22,24)(H,25,26)
InChIKeyNUFXJSQZWAAWJT-UHFFFAOYSA-N
XLogP3.83
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
CID 22307959
N-(2-methylphenyl)-4-(propan-2-ylsulfamoyl)thiophene-2-carboxamide
CID 6504111
4-[(4-hydroxyphenyl)sulfamoyl]-N-(2-methylphenyl)thiophene-2-carboxamide
CID 6504088
2-[[5-(methylcarbamoyl)thiophen-3-yl]sulfonylamino]benzoic acid
CID 27261800
N-(2-methylphenyl)-4-[(3-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 6504099
2-[[4-(propan-2-ylsulfamoyl)thiophene-2-carbonyl]amino]benzoic acid
CID 6504079
4-(cyclopentylsulfamoyl)-N-(2-methylphenyl)thiophene-2-carboxamide
CID 6504119
4-(dimethylsulfamoyl)-N-(2-methylphenyl)thiophene-2-carboxamide
CID 6503064
methyl 2-[[5-(methylcarbamoyl)thiophen-3-yl]sulfonylamino]benzoate
CID 6503946
4-(dimethylsulfamoyl)-N-(2-methoxyphenyl)thiophene-2-carboxamide
CID 6503057
4-[(2-propan-2-ylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61061675
4-[(2,4-dimethoxyphenyl)sulfamoyl]-N-methylthiophene-2-carboxamide
CID 6503913

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid (CID 22307958) is 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid is COc1cc(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3C)cs2)c(C(=O)O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The InChIKey is NUFXJSQZWAAWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S2/c1-12-6-4-5-7-15(12)23-32(27,28)13-8-19(31-11-13)20(24)22-16-10-18(30-3)17(29-2)9-14(16)21(25)26/h4-11,23H,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[[4-[(2-methylphenyl)sulfamoyl]thiophene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 22307958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).