ISDA: 14CR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WVX

IUPAC Name: 3,3'-(1,5-naphthyridine-3,7-diyldisulfonyl)diphenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)c1cnc2cc(S(=O)(=O)c3ccccc3)cnc2c1

InChI: InChI=1S/C20H14N2O4S2/c23-27(24,15-7-3-1-4-8-15)17-11-19-20(21-13-17)12-18(14-22-19)28(25,26)16-9-5-2-6-10-16/h1-14H

InChI Key: KALKSLRMFYDXSC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H14 N2 O6 S2

Molecular weight: 442.465

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3,3'-(1,5-naphthyridine-3,7-diyldisulfonyl)diphenol
OpenEye OEToolkits	2.0.7	3-[[7-(3-hydroxyphenyl)sulfonyl-1,5-naphthyridin-3-yl]sulfonyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1cc(ccc1)S(=O)(=O)c1cc2ncc(cc2nc1)S(=O)(=O)c1cc(O)ccc1
InChI	InChI	1.06	InChI=1S/C20H14N2O6S2/c23-13-3-1-5-15(7-13)29(25,26)17-9-19-20(21-11-17)10-18(12-22-19)30(27,28)16-6-2-4-14(24)8-16/h1-12,23-24H
InChIKey	InChI	1.06	JMZGDRJXJYWWFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(c1)[S](=O)(=O)c2cnc3cc(cnc3c2)[S](=O)(=O)c4cccc(O)c4
SMILES	CACTVS	3.385	Oc1cccc(c1)[S](=O)(=O)c2cnc3cc(cnc3c2)[S](=O)(=O)c4cccc(O)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2cc3c(cc(cn3)S(=O)(=O)c4cccc(c4)O)nc2)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)c2cc3c(cc(cn3)S(=O)(=O)c4cccc(c4)O)nc2)O