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

Systemtic Name: [4-[bis(2-chloroethyl)amino]phenyl] (4-methyl-2-nitro-thiophen-3-yl)-pyridin-3-yl-methanesulfonate Openeye Name: [4-[bis(2-chloroethyl)amino]phenyl] (4-methyl-2-nitro-3-thienyl)-(3-pyridyl)methanesulfonate CAS Name: (4-methyl-2-nitro-3-thiophenyl)-(3-pyridinyl)methanesulfonic acid [4-[bis(2-chloroethyl)amino]phenyl] ester IUPAC Name: [4-[bis(2-chloroethyl)amino]phenyl] (4-methyl-2-nitrothiophen-3-yl)-pyridin-3-ylmethanesulfonate Traditional Name: (4-methyl-2-nitro-3-thienyl)-(3-pyridyl)methanesulfonic acid [4-[bis(2-chloroethyl)amino]phenyl] ester Formula: C21H21Cl2N3O5S2 MolecularWeight: 530.44454

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=C1C(C2=CN=CC=C2)S(=O)(=O)OC3=CC=C(C=C3)N(CCCl)CCCl)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=C1C(C2=CN=CC=C2)S(=O)(=O)OC3=CC=C(C=C3)N(CCCl)CCCl)[N+](=O)[O-]

InChI

InChI=1S/C21H21Cl2N3O5S2/c1-15-14-32-21(26(27)28)19(15)20(16-3-2-10-24-13-16)33(29,30)31-18-6-4-17(5-7-18)25(11-8-22)12-9-23/h2-7,10,13-14,20H,8-9,11-12H2,1H3