3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide

C20H18N2O6S — CID 45267578

IUPAC3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C20H18N2O6S/c1-12-4-2-3-5-16(12)22-29(27,28)15-8-6-14(7-9-15)21-20(26)13-10-17(23)19(25)18(24)11-13/h2-11,22-25H,1H3,(H,21,26)
InChIKeyCUGWLHXAPKQSFY-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.16
Rot. Bonds5

About 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide

3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 45267578) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide
PubChem CID45267578
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIInChI=1S/C20H18N2O6S/c1-12-4-2-3-5-16(12)22-29(27,28)15-8-6-14(7-9-15)21-20(26)13-10-17(23)19(25)18(24)11-13/h2-11,22-25H,1H3,(H,21,26)
InChIKeyCUGWLHXAPKQSFY-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

3,4,5-Trihydroxy-N-Phenylbenzamide
CID 80427
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 44517716
N-[4-[(3-bromophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 44517717
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45271848
N-[4-[(3-chloro-2-fluoro-phenyl)sulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 86573545
N-[4-[(4-chlorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45267567
N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]-3,4,5-trihydroxy-benzamide
CID 45269308
[2,3-Diacetoxy-5-[[4-(phenylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 45269341
3,4,5-trihydroxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 45271856
3,4,5-trihydroxy-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]benzamide
CID 168290180
3,4,5-trihydroxy-N-[2-[(3,4,5-trihydroxybenzoyl)amino]phenyl]benzamide
CID 9887873
N-[4-(3,4,5-triihydroxy-benzoylamino)-phenyl]-3,4,5-trihydroxy-benzamide
CID 9909579

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide (CID 45267578) is 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide is Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1.
What is the InChIKey of 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is CUGWLHXAPKQSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-12-4-2-3-5-16(12)22-29(27,28)15-8-6-14(7-9-15)21-20(26)13-10-17(23)19(25)18(24)11-13/h2-11,22-25H,1H3,(H,21,26).
What are the key properties of 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide?
3,4,5-trihydroxy-N-[4-[(2-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 3,4,5-trihydroxy-N-[4-[(2-methylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 45267578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).