chempirical

N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[5-methoxy-2-methyl-4-[(methylamino)sulfonyl]phenyl]diazenyl]-2-naphthalenecarboxamide

C27H24N6O6SCAS 61951-98-2560.59 g/mol

Open in Covalent MOL file
NHSOONNHOONHNOHHNO
AzoEtherPhenolSulfonamide

Properties

Molecular formula
C27H24N6O6S
Molar mass
560.59 g/mol
Exact mass
560.1478 Da
logP
5.40Crippen estimate
Polar surface area
181.8 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
7

Identifiers

CAS number
61951-98-2
SMILES
CNS(=O)(=O)c1cc(C)c(N=Nc2c(O)c(C(O)=Nc3ccc4nc(O)[nH]c4c3)cc3ccccc23)cc1OC
InChIKey
FQVVGIYUIPHSRR-UHFFFAOYSA-N
InChI
InChI=1S/C27H24N6O6S/c1-14-10-23(40(37,38)28-2)22(39-3)13-20(14)32-33-24-17-7-5-4-6-15(17)11-18(25(24)34)26(35)29-16-8-9-19-21(12-16)31-27(36)30-19/h4-13,28,34H,1-3H3,(H,29,35)(H2,30,31,36)

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Names and synonyms

2 names
  • 2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[5-methoxy-2-methyl-4-[(methylamino)sulfonyl]phenyl]diazenyl]-
  • 2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[[5-methoxy-2-methyl-4-[(methylamino)sulfonyl]phenyl]azo]-

Work with N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[5-methoxy-2-methyl-4-[(methylamino)sulfonyl]phenyl]diazenyl]-2-naphthalenecarboxamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Butyl 2-[2-[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]diazenyl]benzoate31778-10-656 % similar Pigment red 236471-49-446 % similar Pigment red 316448-96-044 % similar Pigment red 226448-95-943 % similar Pigment red 126410-32-841 % similar N-(2,4-Dimethylphenyl)-3-hydroxy-4-[2-(2-hydroxyphenyl)diazenyl]-2-naphthalenecarboxamide523-67-140 % similar Pigment red 1126535-46-239 % similar 3-Hydroxy-4-[2-(4-methyl-2-nitrophenyl)diazenyl]-N-(2-methylphenyl)-2-naphthalenecarboxamide6535-47-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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