2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide

C22H22N2O6S — CID 58626316

IUPAC2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide
SMILESCC(C)c1cccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(O)c(O)c3O)c2)c1
InChIInChI=1S/C22H22N2O6S/c1-13(2)14-5-3-7-16(11-14)24-31(29,30)17-8-4-6-15(12-17)23-22(28)18-9-10-19(25)21(27)20(18)26/h3-13,24-27H,1-2H3,(H,23,28)
InChIKeyIUGFJQIDBCOABY-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.98
Rot. Bonds6

About 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide

2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 58626316) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide
PubChem CID58626316
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide
SMILESCC(C)c1cccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(O)c(O)c3O)c2)c1
InChIInChI=1S/C22H22N2O6S/c1-13(2)14-5-3-7-16(11-14)24-31(29,30)17-8-4-6-15(12-17)23-22(28)18-9-10-19(25)21(27)20(18)26/h3-13,24-27H,1-2H3,(H,23,28)
InChIKeyIUGFJQIDBCOABY-UHFFFAOYSA-N
XLogP3.98
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 58626498
4-hydroxy-3-nitro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 31580529
4-[(3-hydroxy-2-nitrosophenyl)methylamino]-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 170288331
2-(2-hydroxyphenyl)-N-(3-propan-2-ylphenyl)acetamide
CID 78990924
2-fluoro-4-hydroxy-N-(3-propan-2-ylphenyl)benzamide
CID 103939983
4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411
3-(cyclopropylsulfamoyl)-N-(3-propan-2-ylphenyl)benzamide
CID 42236607
5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxy-N-(3-propan-2-ylphenyl)benzamide
CID 30502190
4-chloro-2-fluoro-N-(3-propan-2-ylphenyl)benzamide
CID 27162860
2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfonyl-N-(3-propan-2-ylphenyl)benzamide
CID 155780973
2-ethylsulfonyl-N-(3-propan-2-ylphenyl)acetamide
CID 47207398
5-(diethylsulfamoyl)-2-methoxy-N-(3-propan-2-ylphenyl)benzamide
CID 38707307

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide (CID 58626316) is 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide is CC(C)c1cccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(O)c(O)c3O)c2)c1.
What is the InChIKey of 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is IUGFJQIDBCOABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-13(2)14-5-3-7-16(11-14)24-31(29,30)17-8-4-6-15(12-17)23-22(28)18-9-10-19(25)21(27)20(18)26/h3-13,24-27H,1-2H3,(H,23,28).
What are the key properties of 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide?
2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 442.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 58626316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).