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

C20H18N2O6S — CID 58626498

IUPAC2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(O)c(O)c3O)cc2)c1
InChIInChI=1S/C20H18N2O6S/c1-12-3-2-4-14(11-12)22-29(27,28)15-7-5-13(6-8-15)21-20(26)16-9-10-17(23)19(25)18(16)24/h2-11,22-25H,1H3,(H,21,26)
InChIKeyJRTXZFCWZFOGDN-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.16
Rot. Bonds5

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

2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 58626498) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
PubChem CID58626498
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(O)c(O)c3O)cc2)c1
InChIInChI=1S/C20H18N2O6S/c1-12-3-2-4-14(11-12)22-29(27,28)15-7-5-13(6-8-15)21-20(26)16-9-10-17(23)19(25)18(16)24/h2-11,22-25H,1H3,(H,21,26)
InChIKeyJRTXZFCWZFOGDN-UHFFFAOYSA-N
XLogP3.16
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.16
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-iodo-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 1302991
2,3,4-trihydroxy-N-[3-[(3-propan-2-ylphenyl)sulfamoyl]phenyl]benzamide
CID 58626316
N-[4-(carbamoylamino)phenyl]-2-chloro-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 33156080
2-chloro-N-(3-methylphenyl)-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 1310313
5-(benzenesulfonamido)-2-chloro-N-(3-methylphenyl)benzamide
CID 99954577
N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 1013069
N-[4-[4-[(3-methylphenyl)sulfamoyl]phenoxy]phenyl]acetamide
CID 20705319
N-[4-[[4-(3-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986001
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 1310856
2-chloro-5-[(4-methylphenyl)sulfonylamino]-N-phenylbenzamide
CID 92683065
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
4-[dimethylsulfamoyl(methyl)amino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 18891060

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide (CID 58626498) is 2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide is Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(O)c(O)c3O)cc2)c1.
What is the InChIKey of 2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is JRTXZFCWZFOGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-12-3-2-4-14(11-12)22-29(27,28)15-7-5-13(6-8-15)21-20(26)16-9-10-17(23)19(25)18(16)24/h2-11,22-25H,1H3,(H,21,26).
What are the key properties of 2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide?
2,3,4-trihydroxy-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 414.44 g/mol, XLogP of 3.16, 5 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-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 58626498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).