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123226-84-6 | Dibenz[b,e]oxepin-2-carboxylic acid, 6,11-dihydro-11-[[2-[(8-quinolinylsulfonyl)amino]ethyl]thio]-
CAS No: 123226-84-6 Catalog No: AG000K7G MDL No:
Product Description
Catalog Number:
AG000K7G
Chemical Name:
Dibenz[b,e]oxepin-2-carboxylic acid, 6,11-dihydro-11-[[2-[(8-quinolinylsulfonyl)amino]ethyl]thio]-
CAS Number:
123226-84-6
Molecular Formula:
C26H22N2O5S2
Molecular Weight:
506.5933
IUPAC Name:
11-[2-(quinolin-8-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
InChI:
InChI=1S/C26H22N2O5S2/c29-26(30)18-10-11-22-21(15-18)25(20-8-2-1-5-19(20)16-33-22)34-14-13-28-35(31,32)23-9-3-6-17-7-4-12-27-24(17)23/h1-12,15,25,28H,13-14,16H2,(H,29,30)
InChI Key:
QZTLAGHTXBQEPH-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccc3c1nccc3)c1ccccc1CO2
Properties
Complexity:
834
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
506.097g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
506.591g/mol
Monoisotopic Mass:
506.097g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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