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

C₁₂H₁₇N₃O₅SCAS 1228779-96-1315.34 g/mol

Open in Covalent MOL file

Ether Nitro Secondary amine Sulfonamide

Properties

Molecular formula: C₁₂H₁₇N₃O₅S
Molar mass: 315.34 g/mol
Exact mass: 315.0889 Da
logP: 1.08Crippen estimate
Polar surface area: 124.6 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 5

Hazards

Danger

H272 May intensify fire; oxidizer93.8% of notifiers
H411 Toxic to aquatic life with long lasting effects93.8% of notifiers

Aggregated from 16 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P220, P273, P280, P370+P378, P391, P501

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

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-Fluoro-3-nitrobenzenesulfonamide406233-31-649 % similar 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 2-Nitrobenzenesulfonamide5455-59-437 % similar HC Red 32871-01-437 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook