Tìm theo
(3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol
Thuốc Gốc
Small Molecule
CTHH: C14H17NO3S2
PTK: 311.42
(3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol is a solid. This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. This substance is known to target disintegrin and metalloproteinase domain-containing protein 17.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H17NO3S2
Phân tử khối
311.42
Monoisotopic mass
311.064984795
InChI
InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
InChI Key
InChIKey=BLIQFUCBRCDFAI-ZDUSSCGKSA-N
IUPAC Name
(3S)-1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}pyrrolidine-3-thiol
Traditional IUPAC Name
(3S)-1-[4-(but-2-yn-1-yloxy)benzenesulfonyl]pyrrolidine-3-thiol
SMILES
[H][C@]1(S)CCN(C1)S(=O)(=O)C1=CC=C(OCC#CC)C=C1
Độ hòa tan
1.77e-02 g/l
logP
2.26
logS
-4.2
pKa (strongest acidic)
9.92
pKa (Strongest Basic)
-4.9
PSA
46.61 Å2
Refractivity
82.57 m3·mol-1
Polarizability
32.65 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB06943
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=9861547
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=99443414
ChemSpider
http://www.chemspider.com/Chemical-Structure.8037243.html
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