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Inherent Properties, Identifiers and References
ChemSpider ID: 21106207
Empirical Formula: C25H23F3N2O6S
Molecular Weight: 536.5201
Nominal Mass: 536 Da
Average Mass: 536.5201 Da
Monoisotopic Mass: 536.122891 Da
Systematic Name: 2,6-dihydroxy-N-methyl-N-[2-oxo-2-(p-tolylsulfonylmethylamino)-1-​[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILES: O=C(c1c(O)cccc1O)N(C)C(c2ccc(cc2)C(F)(F)F)C(=O)NCS(=O)(=O)c3ccc(C​)cc3
InChI: InChI=1/C25H23F3N2O6S/c1-15-6-12-18(13-7-15)37(35,36)14-29-23(33)​22(16-8-10-17(11-9-16)25(26,27)28)30(2)24(34)21-19(31)4-3-5-20(21​)32/h3-13,22,31-32H,14H2,1-2H3,(H,29,33)
InChIKey: DNMWIOCLJUSMJQ-UHFFFAOYAW
Std. InChI: InChI=1S/C25H23F3N2O6S/c1-15-6-12-18(13-7-15)37(35,36)14-29-23(33​)22(16-8-10-17(11-9-16)25(26,27)28)30(2)24(34)21-19(31)4-3-5-20(2​1)32/h3-13,22,31-32H,14H2,1-2H3,(H,29,33)
Std. InChIKey: DNMWIOCLJUSMJQ-UHFFFAOYSA-N
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Description

Ugi product D-EXP014-V2-72

User Data

Names and Synonyms

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

2,6-dihyd​roxy-N-me​thyl-N-{2​-({[(4-me​thylpheny​l)sulfony​l]methyl}​amino)-2-​oxo-1-[4-​(trifluor​omethyl)p​henyl]eth​yl}benzam​ide

benzeneac​etamide, ​alpha-[(2​,6-dihydr​oxybenzoy​l)methyla​mino]-N-[​[(4-methy​lphenyl)s​ulfonyl]m​ethyl]-4-​(trifluor​omethyl)-

ACD/LogP: 3.41 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 3.41 ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 8 #H bond donors: 3
#Freely Rotating Bonds: 9 Polar Surface Area: 132.39 Å2
Index of Refraction: 1.595 Molar Refractivity: 128.56 cm3
Molar Volume: 377.9 cm3 Polarizability: 50.96 10-24cm3
Surface Tension: 54 dyne/cm Density: 1.419 g/cm3
Flash Point: 438.3 °C Enthalpy of Vaporization: 120.53 kJ/mol
Boiling Point: 801.1 °C at 760 mmHg Vapour Pressure: 1.11E-26 mmHg at 25°C