4-methylsulfanyl-2-[[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitro-phenyl]amino]butanoic acid

Systemtic Name: 4-methylsulfanyl-2-[[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitro-phenyl]amino]butanoic acid Openeye Name: 4-methylsulfanyl-2-[4-[(4-morpholinosulfonylphenyl)carbamoyl]-2,6-dinitro-anilino]butanoic acid CAS Name: 4-(methylthio)-2-[4-[[4-(4-morpholinylsulfonyl)anilino]-oxomethyl]-2,6-dinitroanilino]butanoic acid IUPAC Name: 4-methylsulfanyl-2-[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]-2,6-dinitroanilino]butanoic acid Traditional Name: 4-(methylthio)-2-[4-[(4-morpholinosulfonylphenyl)carbamoyl]-2,6-dinitro-anilino]butyric acid Formula: C22H25N5O10S2 MolecularWeight: 583.5914

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC1=C(C=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CSCCC(C(=O)O)NC1=C(C=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N5O10S2/c1-38-11-6-17(22(29)30)24-20-18(26(31)32)12-14(13-19(20)27(33)34)21(28)23-15-2-4-16(5-3-15)39(35,36)25-7-9-37-10-8-25/h2-5,12-13,17,24H,6-11H2,1H3,(H,23,28)(H,29,30)