N-[bis(azanyl)methylidene]-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid

Systemtic Name: N-[bis(azanyl)methylidene]-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid Openeye Name: N-(diaminomethylene)-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid CAS Name: N-(diaminomethylidene)-9-methylsulfonyl-2,3-dihydro-1-benzoxepin-4-carboxamide; methanesulfonic acid IUPAC Name: N-(diaminomethylidene)-9-methylsulfonyl-2,3-dihydro-1-benzoxepine-4-carboxamide; methanesulfonic acid Traditional Name: N-(diaminomethylene)-9-mesyl-2,3-dihydro-1-benzoxepin-4-carboxamide; mesylic acid Formula: C14H19N3O7S2 MolecularWeight: 405.44656

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=CC2=C1OCCC(=C2)C(=O)N=C(N)N.CS(=O)(=O)O

Isomeric SMILES

CS(=O)(=O)C1=CC=CC2=C1OCCC(=C2)C(=O)N=C(N)N.CS(=O)(=O)O

InChI

InChI=1S/C13H15N3O4S.CH4O3S/c1-21(18,19)10-4-2-3-8-7-9(5-6-20-11(8)10)12(17)16-13(14)15;1-5(2,3)4/h2-4,7H,5-6H2,1H3,(H4,14,15,16,17);1H3,(H,2,3,4)