4-[[5-(4-aminophenyl)sulfonyl-3-methylidene-9-(phenylmethyl)-1,5,9-triazacyclododec-1-yl]sulfonyl]aniline

Systemtic Name: 4-[[5-(4-aminophenyl)sulfonyl-3-methylidene-9-(phenylmethyl)-1,5,9-triazacyclododec-1-yl]sulfonyl]aniline Openeye Name: 4-[[5-(4-aminophenyl)sulfonyl-9-benzyl-3-methylene-1,5,9-triazacyclododec-1-yl]sulfonyl]aniline CAS Name: 4-[[5-(4-aminophenyl)sulfonyl-3-methylene-9-(phenylmethyl)-1,5,9-triazacyclododec-1-yl]sulfonyl]aniline IUPAC Name: 4-[[5-(4-aminophenyl)sulfonyl-9-benzyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]aniline Traditional Name: [4-[(9-benzyl-3-methylene-5-sulfanilyl-1,5,9-triazacyclododec-1-yl)sulfonyl]phenyl]amine Formula: C29H37N5O4S2 MolecularWeight: 583.76518

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Descriptors Computed from Structure

Canonical SMILES:

C=C1CN(CCCN(CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)N)CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)N

Isomeric SMILES

C=C1CN(CCCN(CCCN(C1)S(=O)(=O)C2=CC=C(C=C2)N)CC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C29H37N5O4S2/c1-24-21-33(39(35,36)28-13-9-26(30)10-14-28)19-5-17-32(23-25-7-3-2-4-8-25)18-6-20-34(22-24)40(37,38)29-15-11-27(31)12-16-29/h2-4,7-16H,1,5-6,17-23,30-31H2