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Search term: BTBPICBWWWBSPN-UHFFFAOYAT
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Inherent Properties, Identifiers and References
ChemSpider ID: 2843200
Empirical Formula: C27H31N3O5S
Molecular Weight: 509.6171
Nominal Mass: 509 Da
Average Mass: 509.6171 Da
Monoisotopic Mass: 509.198441 Da
Systematic Name: N-benzyl-2,5-dimethoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]b​enzenesulfonamide
SMILES: O=S(=O)(c1cc(OC)ccc1OC)N(Cc2ccccc2)CC(=O)N4CCN(c3ccccc3)CC4
InChI: InChI=1/C27H31N3O5S/c1-34-24-13-14-25(35-2)26(19-24)36(32,33)30(2​0-22-9-5-3-6-10-22)21-27(31)29-17-15-28(16-18-29)23-11-7-4-8-12-2​3/h3-14,19H,15-18,20-21H2,1-2H3
InChIKey: BTBPICBWWWBSPN-UHFFFAOYAT
Std. InChI:
Std. InChIKey: -
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ACD/LogP: 4.90 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 4.84 ACD/LogD (pH 7.4): 4.9
ACD/BCF (pH 5.5): 2694.94 ACD/BCF (pH 7.4): 3130.66
ACD/KOC (pH 5.5): 9515.43 ACD/KOC (pH 7.4): 11053.92
#H bond acceptors: 8 #H bond donors: 0
#Freely Rotating Bonds: 9 Polar Surface Area: 87.77 Å2
Index of Refraction: 1.611 Molar Refractivity: 139.86 cm3
Molar Volume: 402.6 cm3 Polarizability: 55.44 10-24cm3
Surface Tension: 52.4 dyne/cm Density: 1.265 g/cm3
Flash Point: 393 °C Enthalpy of Vaporization: 106.04 kJ/mol
Boiling Point: 726.2 °C at 760 mmHg Vapour Pressure: 6.04E-21 mmHg at 25°C