[4-[bis(2-chloroethyl)amino]phenyl] benzotriazol-1-yl-(4-methyl-2-nitro-thiophen-3-yl)methanesulfonate

Systemtic Name: [4-[bis(2-chloroethyl)amino]phenyl] benzotriazol-1-yl-(4-methyl-2-nitro-thiophen-3-yl)methanesulfonate Openeye Name: [4-[bis(2-chloroethyl)amino]phenyl] benzotriazol-1-yl-(4-methyl-2-nitro-3-thienyl)methanesulfonate CAS Name: 1-benzotriazolyl-(4-methyl-2-nitro-3-thiophenyl)methanesulfonic acid [4-[bis(2-chloroethyl)amino]phenyl] ester IUPAC Name: [4-[bis(2-chloroethyl)amino]phenyl] benzotriazol-1-yl-(4-methyl-2-nitrothiophen-3-yl)methanesulfonate Traditional Name: benzotriazol-1-yl-(4-methyl-2-nitro-3-thienyl)methanesulfonic acid [4-[bis(2-chloroethyl)amino]phenyl] ester Formula: C22H21Cl2N5O5S2 MolecularWeight: 570.46864

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=C1C(N2C3=CC=CC=C3N=N2)S(=O)(=O)OC4=CC=C(C=C4)N(CCCl)CCCl)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=C1C(N2C3=CC=CC=C3N=N2)S(=O)(=O)OC4=CC=C(C=C4)N(CCCl)CCCl)[N+](=O)[O-]

InChI

InChI=1S/C22H21Cl2N5O5S2/c1-15-14-35-21(29(30)31)20(15)22(28-19-5-3-2-4-18(19)25-26-28)36(32,33)34-17-8-6-16(7-9-17)27(12-10-23)13-11-24/h2-9,14,22H,10-13H2,1H3