5-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-N-ethyl-1,3,4-thiadiazol-2-amine

Systemtic Name: 5-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-N-ethyl-1,3,4-thiadiazol-2-amine Openeye Name: 5-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-N-ethyl-1,3,4-thiadiazol-2-amine CAS Name: 5-[[4-(1-azepanylsulfonyl)-2-nitrophenyl]thio]-N-ethyl-1,3,4-thiadiazol-2-amine IUPAC Name: 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-ethyl-1,3,4-thiadiazol-2-amine Traditional Name: [5-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]thio]-1,3,4-thiadiazol-2-yl]-ethyl-amine Formula: C16H21N5O4S3 MolecularWeight: 443.56404

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Descriptors Computed from Structure

Canonical SMILES:

CCNC1=NN=C(S1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCNC1=NN=C(S1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C16H21N5O4S3/c1-2-17-15-18-19-16(27-15)26-14-8-7-12(11-13(14)21(22)23)28(24,25)20-9-5-3-4-6-10-20/h7-8,11H,2-6,9-10H2,1H3,(H,17,18)