[2-nitro-5-(3-oxidanylpropylsulfonyl)-4-[(phenylmethyl)amino]phenyl]-piperazin-1-yl-methanone

Systemtic Name: [2-nitro-5-(3-oxidanylpropylsulfonyl)-4-[(phenylmethyl)amino]phenyl]-piperazin-1-yl-methanone Openeye Name: [4-(benzylamino)-5-(3-hydroxypropylsulfonyl)-2-nitro-phenyl]-piperazin-1-yl-methanone CAS Name: [5-(3-hydroxypropylsulfonyl)-2-nitro-4-[(phenylmethyl)amino]phenyl]-(1-piperazinyl)methanone IUPAC Name: [4-(benzylamino)-5-(3-hydroxypropylsulfonyl)-2-nitrophenyl]-piperazin-1-ylmethanone Traditional Name: [4-(benzylamino)-5-(3-hydroxypropylsulfonyl)-2-nitro-phenyl]-piperazino-methanone Formula: C21H26N4O6S MolecularWeight: 462.51934

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])NCC3=CC=CC=C3)S(=O)(=O)CCCO

Isomeric SMILES

C1CN(CCN1)C(=O)C2=CC(=C(C=C2[N+](=O)[O-])NCC3=CC=CC=C3)S(=O)(=O)CCCO

InChI

InChI=1S/C21H26N4O6S/c26-11-4-12-32(30,31)20-13-17(21(27)24-9-7-22-8-10-24)19(25(28)29)14-18(20)23-15-16-5-2-1-3-6-16/h1-3,5-6,13-14,22-23,26H,4,7-12,15H2