(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C17H22N2O5S2
PTK: 398.497
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
398.497
Monoisotopic mass
398.097013204
InChI
InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChI Key
InChIKey=CVZIHNYAZLXRRS-HNNXBMFYSA-N
IUPAC Name
(3S)-4-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
Traditional IUPAC Name
(3S)-4-[4-(but-2-yn-1-yloxy)benzenesulfonyl]-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
SMILES
[H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(=O)NO
Độ hòa tan
1.68e-02 g/l
logP
1.82
logS
-4.4
pKa (strongest acidic)
8.7
pKa (Strongest Basic)
-4.9
PSA
95.94 Å2
Refractivity
101.33 m3·mol-1
Polarizability
40.54 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
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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