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123226-93-7 | Dibenz[b,e]oxepin-2-carboxylic acid, 6,11-dihydro-11-[[2-[(phenylsulfonyl)amino]ethyl]amino]-
CAS No: 123226-93-7 Catalog No: AG000K7F MDL No:
Product Description
Catalog Number:
AG000K7F
Chemical Name:
Dibenz[b,e]oxepin-2-carboxylic acid, 6,11-dihydro-11-[[2-[(phenylsulfonyl)amino]ethyl]amino]-
CAS Number:
123226-93-7
Molecular Formula:
C23H22N2O5S
Molecular Weight:
438.4962
IUPAC Name:
11-[2-(benzenesulfonamido)ethylamino]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
InChI:
InChI=1S/C23H22N2O5S/c26-23(27)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-30-21)24-12-13-25-31(28,29)18-7-2-1-3-8-18/h1-11,14,22,24-25H,12-13,15H2,(H,26,27)
InChI Key:
XCERSDSRUXAURT-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1)C(NCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
Properties
Complexity:
703
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
438.125g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
438.498g/mol
Monoisotopic Mass:
438.125g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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