(N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE
Thuốc Gốc
Small Molecule
CTHH: C19H21F3N2O4S
PTK: 430.441
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
430.441
Monoisotopic mass
430.117412475
InChI
InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1
InChI Key
InChIKey=SHEIQJGQDUYUBE-GOSISDBHSA-N
IUPAC Name
(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
Traditional IUPAC Name
(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILES
CCN(C1=CC=CC=C1)S(=O)(=O)C1=CC(C)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1
Độ hòa tan
7.34e-03 g/l
logP
3.58
logS
-4.8
pKa (strongest acidic)
9.45
pKa (Strongest Basic)
-5.2
PSA
86.71 Å2
Refractivity
104.05 m3·mol-1
Polarizability
40.37 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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