4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C17H23N3O5S2
PTK: 413.512
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
413.512
Monoisotopic mass
413.107912241
InChI
InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
InChI Key
InChIKey=AANXPIMDONQTQF-HNNXBMFYSA-N
IUPAC Name
(3S)-4-({4-[(4-aminobut-2-yn-1-yl)oxy]benzene}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
Traditional IUPAC Name
(3S)-4-{4-[(4-aminobut-2-yn-1-yl)oxy]benzenesulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILES
[H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CCN)C=C1)C(=O)NO
Độ hòa tan
3.50e-02 g/l
logP
-0.21
logS
-4.1
pKa (strongest acidic)
8.45
pKa (Strongest Basic)
9.06
PSA
121.96 Å2
Refractivity
104.76 m3·mol-1
Polarizability
41.55 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
1
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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