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Inherent Properties, Identifiers and References
ChemSpider ID: 21105832
Empirical Formula: C26H28N2O9S
Molecular Weight: 544.5735
Nominal Mass: 544 Da
Average Mass: 544.5735 Da
Monoisotopic Mass: 544.15155 Da
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Systematic Name: N-[1-(3,5-dimethoxyphenyl)-2-oxo-2-(p-tolylsulfonylmethylamino)et​hyl]-2,4,6-trihydroxy-N-methyl-benzamide
SMILES: O=C(c1c(O)cc(O)cc1O)N(C)C(c2cc(OC)cc(OC)c2)C(=O)NCS(=O)(=O)c3ccc(​C)cc3
InChI: InChI=1/C26H28N2O9S/c1-15-5-7-20(8-6-15)38(34,35)14-27-25(32)24(1​6-9-18(36-3)13-19(10-16)37-4)28(2)26(33)23-21(30)11-17(29)12-22(2​3)31/h5-13,24,29-31H,14H2,1-4H3,(H,27,32)
InChIKey: VOMFOJPVEOJWBN-UHFFFAOYAP
(Details...) Original Reference(s)
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Description

Ugi product

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UsefulChem
Ugi product

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(Details...) Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

benzeneac​etamide, ​3,5-dimet​hoxy-N-[[​(4-methyl​phenyl)su​lfonyl]me​thyl]-alp​ha-[methy​l(2,4,6-t​rihydroxy​benzoyl)a​mino]-

N-[1-(3,5​-dimethox​yphenyl)-​2-({[(4-m​ethylphen​yl)sulfon​yl]methyl​}amino)-2​-oxoethyl​]-2,4,6-t​rihydroxy​-N-methyl​benzamide

UC-171Hte​mp

(Details...) Predicted Properties
LogP: ACD/LogP: 2.22
# of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): 2.21 ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 11 #H bond donors: 4
#Freely Rotating Bonds: 12 Polar Surface Area: 171.08 Å2
Index of Refraction: 1.623 Molar Refractivity: 137.82 cm3
Molar Volume: 390.8 cm3 Polarizability: 54.63 10-24cm3
Surface Tension: 61.6 dyne/cm Density: 1.393 g/cm3
Flash Point: 479.8 °C Enthalpy of Vaporization: 130.71 kJ/mol
Boiling Point: 869.8 °C at 760 mmHg Vapour Pressure: 7.47E-32 mmHg at 25°C