Structural Complex
Chemical ID: A1JBX
IUPAC Name: 4-methoxy-~{N}-[4-[(4-methoxyphenyl)sulfonyl-(1,2,3,4-tetrazolidin-5-ylmethyl)amino]naphthalen-1-yl]-~{N}-(1,2,3,4-tetrazolidin-5-ylmethyl)benzenesulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(c1ccccc1)N(CC1NNNN1)c1ccc(N(CC2NNNN2)S(=O)(=O)c2ccccc2)c2ccccc12
InChI: InChI=1S/C26H30N10O4S2/c37-41(38,19-9-3-1-4-10-19)35(17-25-27-31-32-28-25)23-15-16-24(22-14-8-7-13-21(22)23)36(18-26-29-33-34-30-26)42(39,40)20-11-5-2-6-12-20/h1-16,25-34H,17-18H2
InChI Key: FULUKLOZFOGRDF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C28 H34 N10 O6 S2
Molecular weight: 670.763
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 8
Rotatable Bonds: 14
Heavy Atoms: 46
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-methoxy-~{N}-[4-[(4-methoxyphenyl)sulfonyl-(1,2,3,4-tetrazolidin-5-ylmethyl)amino]naphthalen-1-yl]-~{N}-(1,2,3,4-tetrazolidin-5-ylmethyl)benzenesulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H34N10O6S2/c1-43-19-7-11-21(12-8-19)45(39,40)37(17-27-29-33-34-30-27)25-15-16-26(24-6-4-3-5-23(24)25)38(18-28-31-35-36-32-28)46(41,42)22-13-9-20(44-2)10-14-22/h3-16,27-36H,17-18H2,1-2H3
InChIKey InChI 1.06 SLXABHXTDPHHNZ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC2NNNN2)c3ccc(N(CC4NNNN4)[S](=O)(=O)c5ccc(OC)cc5)c6ccccc36
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC2NNNN2)c3ccc(N(CC4NNNN4)[S](=O)(=O)c5ccc(OC)cc5)c6ccccc36
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)N(CC2NNNN2)c3ccc(c4c3cccc4)N(CC5NNNN5)S(=O)(=O)c6ccc(cc6)OC
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)N(CC2NNNN2)c3ccc(c4c3cccc4)N(CC5NNNN5)S(=O)(=O)c6ccc(cc6)OC
Feedback Form
Name
Email
Institute
Feedback