2-Nitrobenzenesulfonamide

C₆H₆N₂O₄SCAS 5455-59-4202.18 g/mol

Open in Covalent MOL file

Nitro Sulfonamide

Properties

Molecular formula: C₆H₆N₂O₄S
Molar mass: 202.18 g/mol
Exact mass: 202.0048 Da
logP: 0.24Crippen estimate
Polar surface area: 103.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5455-59-4

SMILES

C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)N

InChIKey

GNDKYAWHEKZHPJ-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N2O4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H,(H2,7,11,12)

Weigh it out

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

Work with 2-Nitrobenzenesulfonamide

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

2-Nitrobenzenesulfonyl chloride1694-92-460 % similar 2-Nitrobenzenesulfonic acid80-82-060 % similar 2-Nitrophenyl phenyl sulfone31515-43-258 % similar 1,2-Dinitrobenzene528-29-055 % similar 2,2′-Dinitrobiphenyl2436-96-650 % similar 2-Nitroaniline88-74-450 % similar 4-Fluoro-3-nitrobenzenesulfonamide406233-31-649 % similar 2-Methyl-5-nitrobenzene-1-sulfonamide6269-91-649 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Nitrobenzenesulfonamide121-52-8 4-Nitrobenzenesulfonamide6325-93-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook