5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid

C22H19NO5S — CID 7574178

IUPAC5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)c(C)c1
InChIInChI=1S/C22H19NO5S/c1-12-8-9-19(13(2)10-12)29(26,27)23-18-11-17-20(22(24)25)14(3)28-21(17)16-7-5-4-6-15(16)18/h4-11,23H,1-3H3,(H,24,25)
InChIKeyHHFRQSJMXZLJJV-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.01
Rot. Bonds4

About 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid

5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 7574178) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
PubChem CID7574178
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)c(C)c1
InChIInChI=1S/C22H19NO5S/c1-12-8-9-19(13(2)10-12)29(26,27)23-18-11-17-20(22(24)25)14(3)28-21(17)16-7-5-4-6-15(16)18/h4-11,23H,1-3H3,(H,24,25)
InChIKeyHHFRQSJMXZLJJV-UHFFFAOYSA-N
XLogP5.01
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
CID 789221
5-{[(4-Chlorophenyl)sulfonyl]amino}-2-methylnaphtho[1,2-b]furan-3-carboxylic acid
CID 1820482
Ethyl 5-{[(4-isopropylphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 2486239
Benzyl 2-methyl-5-{[(4-methylphenyl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate
CID 2486113
Ethyl 5-{[(4-methoxyphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 9541625
Propyl 5-(4-ethoxybenzenesulfonamido)-2-methylnaphtho[1,2-B]furan-3-carboxylate
CID 15991192
4-[[4-(3,5-Dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480788
2-Methoxyethyl 2-methyl-5-[(phenylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 651741
5-(4-Carboxy-benzenesulfonylamino)-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
CID 654888
4-(3-Acetyl-2-methyl-benzofuran-5-ylsulfamoyl)-benzoic acid
CID 1094890
4-[(3-Ethoxycarbonyl-2-methyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
CID 1094891
N-(3-Acetyl-2-methyl-naphtho[1,2-b]furan-5-yl)-4-tert-butyl-benzenesulfonamide
CID 1105988

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid (CID 7574178) is 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)c(C)c1.
What is the InChIKey of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is HHFRQSJMXZLJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-12-8-9-19(13(2)10-12)29(26,27)23-18-11-17-20(22(24)25)14(3)28-21(17)16-7-5-4-6-15(16)18/h4-11,23H,1-3H3,(H,24,25).
What are the key properties of 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 7574178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).