ISDA: 9ZIR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C2J

IUPAC Name: 2-tert-butoxy-4-{3-[5-(methanesulfonyl)-1,3-dihydro-2H-isoindol-2-yl]-3-methylbutyl}phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCCN2Cc3ccccc3C2)cc1

InChI: InChI=1S/C17H19N/c1-2-7-15(8-3-1)9-6-12-18-13-16-10-4-5-11-17(16)14-18/h1-5,7-8,10-11H,6,9,12-14H2

InChI Key: WBFFJQOMRCILCG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H33 N O4 S

Molecular weight: 431.588

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-tert-butoxy-4-{3-[5-(methanesulfonyl)-1,3-dihydro-2H-isoindol-2-yl]-3-methylbutyl}phenol
OpenEye OEToolkits	3.1.0.0	4-[3-methyl-3-(5-methylsulfonyl-1,3-dihydroisoindol-2-yl)butyl]-2-[(2-methylpropan-2-yl)oxy]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)Oc1cc(ccc1O)CCC(C)(C)N1Cc2ccc(cc2C1)S(C)(=O)=O
InChI	InChI	1.06	InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3
InChIKey	InChI	1.06	ISQAPFMBJFZOLG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(cc3C2)[S](C)(=O)=O)ccc1O
SMILES	CACTVS	3.385	CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(cc3C2)[S](C)(=O)=O)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)Oc1cc(ccc1O)CCC(C)(C)N2Cc3ccc(cc3C2)S(=O)(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)Oc1cc(ccc1O)CCC(C)(C)N2Cc3ccc(cc3C2)S(=O)(=O)C