Esmalorid

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Basic information

CAS: 138258-83-0
Standard SMILES: NC(N)=NC(=O)c1nc(Cl)c(N)nc1N.NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: AWMCXNJSYPIOAB-UHFFFAOYSA-N
Molecular formula: C14H16Cl4N10O5S2
Average molar mass: 610.3 g/mol
Monoisotopic mass: 607.950067

Names & identifiers

Preferred name: Esmalorid
IUPAC: 6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
English name: 4-chloro-8-(dichloromethyl)-10,10-dioxo-10$l^{6}-thia-7,9-diazabicyclo [4.4.0]deca-1,3,5-triene-3-sulfonamide, 3,5-diamino-6-chloro-N-(diamin omethylidene)pyrazine-2-carboxamide
Molecular formula: C14H16Cl4N10O5S2
Molecular weight: 610.28284

Names & synonyms

EsmaloridEsmaloride138258-83-0Pyrazinecarboxamide, 3,5-diamino-N-(aminominomethyl)-6-chloro-, mixt. with 6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxideDTXSID909300443,5-Diamino-N-carbamimidoyl-6-chloropyrazine-2-carboximidic acid--6-chloro-3-(dichloromethyl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide (1/1)4-chloro-8-(dichloromethyl)-10,10-dioxo-10$l^{6}-thia-7,9-diazabicyclo [4.4.0]deca-1,3,5-triene-3-sulfonamide, 3,5-diamino-6-chloro-N-(diamin omethylidene)pyrazine-2-carboxamide

Database identifiers

CAS: 138258-83-0
PubChem CID: 3083286
DTXSID: DTXSID90930044

Properties

Computed structural properties

Topological polar surface area: 294 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 12
Rotatable bonds: 3
Heavy atoms: 35
Formal charge: 0
Complexity: 849

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Compound notes

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