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

Systemtic Name: 5-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine Openeye Name: N-allyl-5-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanyl-1,3,4-thiadiazol-2-amine CAS Name: 5-[[4-(1-azepanylsulfonyl)-2-nitrophenyl]thio]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine IUPAC Name: 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine Traditional Name: allyl-[5-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]thio]-1,3,4-thiadiazol-2-yl]amine Formula: C17H21N5O4S3 MolecularWeight: 455.57474

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H21N5O4S3/c1-2-9-18-16-19-20-17(28-16)27-15-8-7-13(12-14(15)22(23)24)29(25,26)21-10-5-3-4-6-11-21/h2,7-8,12H,1,3-6,9-11H2,(H,18,19)