N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide

C23H23N3O7S — CID 146663483

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide
SMILESO=C(CNS(=O)(=O)c1ccccc1C(=O)NCCc1ccc(O)c(O)c1)Nc1ccc(O)cc1
InChIInChI=1S/C23H23N3O7S/c27-17-8-6-16(7-9-17)26-22(30)14-25-34(32,33)21-4-2-1-3-18(21)23(31)24-12-11-15-5-10-19(28)20(29)13-15/h1-10,13,25,27-29H,11-12,14H2,(H,24,31)(H,26,30)
InChIKeyUFGZPCVLDNZWSV-UHFFFAOYSA-N
MW485.52 g/mol
LogP1.69
Rot. Bonds9

About N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide (PubChem CID 146663483) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide
PubChem CID146663483
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide
SMILESO=C(CNS(=O)(=O)c1ccccc1C(=O)NCCc1ccc(O)c(O)c1)Nc1ccc(O)cc1
InChIInChI=1S/C23H23N3O7S/c27-17-8-6-16(7-9-17)26-22(30)14-25-34(32,33)21-4-2-1-3-18(21)23(31)24-12-11-15-5-10-19(28)20(29)13-15/h1-10,13,25,27-29H,11-12,14H2,(H,24,31)(H,26,30)
InChIKeyUFGZPCVLDNZWSV-UHFFFAOYSA-N
XLogP1.69
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide (CID 146663483) is N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide is O=C(CNS(=O)(=O)c1ccccc1C(=O)NCCc1ccc(O)c(O)c1)Nc1ccc(O)cc1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide?
The InChIKey is UFGZPCVLDNZWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S/c27-17-8-6-16(7-9-17)26-22(30)14-25-34(32,33)21-4-2-1-3-18(21)23(31)24-12-11-15-5-10-19(28)20(29)13-15/h1-10,13,25,27-29H,11-12,14H2,(H,24,31)(H,26,30).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide has a molecular weight of 485.52 g/mol, XLogP of 1.69, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]benzamide is sourced from PubChem (CID 146663483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).