chempirical

3-Nitro-4-(((tetrahydro-2H-pyran-4-yl) methyl)amino) benzene sulfonamide

C12H17N3O5SCAS 1228779-96-1315.34 g/mol

Open in Covalent MOL file
ONHSOOH2NN+OO−
EtherNitroSecondary amineSulfonamide

Properties

Molecular formula
C12H17N3O5S
Molar mass
315.34 g/mol
Exact mass
315.0889 Da
logP
1.08Crippen estimate
Polar surface area
124.6 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5

Identifiers

CAS number
1228779-96-1
SMILES
C1COCCC1CNC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
InChIKey
HNQRHNYBVWICKB-UHFFFAOYSA-N
InChI
InChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)

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Names and synonyms

1 names
  • 3-Nitro-4-((tetrahydro-2H-pyran-4-yl)methylamino)benzenesulfonamide

Work with 3-Nitro-4-(((tetrahydro-2H-pyran-4-yl) methyl)amino) benzene sulfonamide

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

4-Methyl-3-nitrobenzenesulfonamide6949-23-149 % similar 4-Chloro-3-nitrobenzenesulfonamide97-09-649 % similar 4-Nitrobenzenesulfonamide6325-93-541 % similar 3-Nitrobenzenesulfonamide121-52-841 % similar Oryzalin19044-88-340 % similar Hc red 32871-01-437 % similar 2-[(2,4-Dinitrophenyl)amino]ethanol1945-92-236 % similar 2,2′-[(2-Nitro-1,4-phenylene)diimino]bis[ethanol]84041-77-036 % similar

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

Elsewhere

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