N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

C21H20N2O7S — CID 45272707

IUPACN-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIInChI=1S/C21H20N2O7S/c1-2-30-16-7-3-15(4-8-16)23-31(28,29)17-9-5-14(6-10-17)22-21(27)13-11-18(24)20(26)19(25)12-13/h3-12,23-26H,2H2,1H3,(H,22,27)
InChIKeyFXJPAIKRUKMPPJ-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.26
Rot. Bonds7

About N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide

N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (PubChem CID 45272707) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
PubChem CID45272707
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC NameN-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIInChI=1S/C21H20N2O7S/c1-2-30-16-7-3-15(4-8-16)23-31(28,29)17-9-5-14(6-10-17)22-21(27)13-11-18(24)20(26)19(25)12-13/h3-12,23-26H,2H2,1H3,(H,22,27)
InChIKeyFXJPAIKRUKMPPJ-UHFFFAOYSA-N
XLogP3.26
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide (CID 45272707) is N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1.
What is the InChIKey of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
The InChIKey is FXJPAIKRUKMPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-2-30-16-7-3-15(4-8-16)23-31(28,29)17-9-5-14(6-10-17)22-21(27)13-11-18(24)20(26)19(25)12-13/h3-12,23-26H,2H2,1H3,(H,22,27).
What are the key properties of N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide?
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide has a molecular weight of 444.47 g/mol, XLogP of 3.26, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 45272707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).