2-[[(2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide

Systemtic Name: 2-[[(2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide Openeye Name: 2-[[(2S)-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide CAS Name: 2-[[(2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-1-oxopropyl]amino]-3-thiophenecarboxamide IUPAC Name: 2-[[(2S)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]propanoyl]amino]thiophene-3-carboxamide Traditional Name: 2-[[(2S)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)propanoyl]amino]thiophene-3-carboxamide Formula: C20H27N4O4S2+ MolecularWeight: 451.58278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)C(C)C(=O)NC3=C(C=CS3)C(=O)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)[C@@H](C)C(=O)NC3=C(C=CS3)C(=O)N

InChI

InChI=1S/C20H26N4O4S2/c1-14-4-6-16(7-5-14)30(27,28)24-10-3-9-23(11-12-24)15(2)19(26)22-20-17(18(21)25)8-13-29-20/h4-8,13,15H,3,9-12H2,1-2H3,(H2,21,25)(H,22,26)/p+1/t15-/m0/s1