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327092-81-9 | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulphonyl)benzoic acid
CAS No: 327092-81-9 Catalog No: AG00CLEJ MDL No:MFCD01197550
Product Description
Catalog Number:
AG00CLEJ
Chemical Name:
3-(3,4-Dihydroisoquinolin-2(1H)-ylsulphonyl)benzoic acid
CAS Number:
327092-81-9
Molecular Formula:
C16H15NO4S
Molecular Weight:
317.3596
MDL Number:
MFCD01197550
IUPAC Name:
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid
InChI:
InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
InChI Key:
ZGVIUMKHTXKKOX-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2
Properties
Complexity:
513
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.072g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.359g/mol
Monoisotopic Mass:
317.072g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic Acids: highly potent and selective inhibitors of the type 5 17-β-hydroxysteroid dehydrogenase AKR1C3. | Journal of medicinal chemistry 20120913 |
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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