Idra 21

C₈H₉ClN₂O₂SCAS 22503-72-6232.68 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine Sulfonamide

Properties

Molecular formula: C₈H₉ClN₂O₂S
Molar mass: 232.68 g/mol
Exact mass: 232.0073 Da
Melting point: 209 °C
logP: 1.39Crippen estimate
Polar surface area: 58.2 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 0

Identifiers

CAS number

22503-72-6

SMILES

CC1Nc2ccc(Cl)cc2S(=O)(=O)N1

InChIKey

VZRNTCHTJRLTMU-UHFFFAOYSA-N

InChI

InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3

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Names and synonyms

1 names

2H-1,2,4-Benzothiadiazine, 7-chloro-3,4-dihydro-3-methyl-, 1,1-dioxide

Work with Idra 21

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

2,5-Dichlorobenzenesulfonyl chloride5402-73-335 % similar Trichlormethiazide133-67-533 % similar (4-Chloro-2-methylphenyl)hydrazine hydrochloride19690-59-633 % similar 5-Chloro-2-fluorobenzenesulfonyl chloride351003-49-133 % similar 2-Amino-5-chlorobenzenesulfonic acid133-74-433 % similar 2,4-Dichlorobenzenesulfonyl chloride16271-33-332 % similar N-(5-Chloro-2-methoxyphenyl)thiourea63980-69-831 % similar 2,4-Dichlorophenylhydrazine13123-92-731 % similar

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

Same formula

Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate5909-24-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook