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1423007-82-2 | 3-Benzofurancarboxamide, 6-[(7-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-
CAS No: 1423007-82-2 Catalog No: AG001I55 MDL No:
Product Description
Catalog Number:
AG001I55
Chemical Name:
3-Benzofurancarboxamide, 6-[(7-chloro-1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-
CAS Number:
1423007-82-2
Molecular Formula:
C27H23BClFN2O6S
Molecular Weight:
568.8087
IUPAC Name:
6-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)-methylsulfonylamino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
InChI:
InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-11-19(14-3-4-14)22(12-23(20)38-26(24)15-5-7-17(30)8-6-15)32(39(2,35)36)18-9-16-13-37-28(34)25(16)21(29)10-18/h5-12,14,34H,3-4,13H2,1-2H3,(H,31,33)
InChI Key:
ATSKNKMCQXHIRK-UHFFFAOYSA-N
SMILES:
CNC(=O)c1c(oc2c1cc(C1CC1)c(c2)N(S(=O)(=O)C)c1cc(Cl)c2c(c1)COB2O)c1ccc(cc1)F
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
568.104g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
568.807g/mol
Monoisotopic Mass:
568.104g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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