4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole

C19H16INO2S — CID 102187535

IUPAC4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4ccccc4c(I)c3C2)cc1
InChIInChI=1S/C19H16INO2S/c1-13-6-8-16(9-7-13)24(22,23)21-11-15-10-14-4-2-3-5-17(14)19(20)18(15)12-21/h2-10H,11-12H2,1H3
InChIKeyOZEZOEUZTXEDLO-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.46
Rot. Bonds2

About 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole

4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole (PubChem CID 102187535) has the molecular formula C19H16INO2S and a molecular weight of 449.31 g/mol. Its IUPAC name is 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole.

Molecular Properties

Compound Name4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
PubChem CID102187535
Molecular FormulaC19H16INO2S
Molecular Weight449.31 g/mol
Exact Mass448.99
IUPAC Name4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4ccccc4c(I)c3C2)cc1
InChIInChI=1S/C19H16INO2S/c1-13-6-8-16(9-7-13)24(22,23)21-11-15-10-14-4-2-3-5-17(14)19(20)18(15)12-21/h2-10H,11-12H2,1H3
InChIKeyOZEZOEUZTXEDLO-UHFFFAOYSA-N
XLogP4.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
(4E)-4,5-diiodo-2-(4-methylphenyl)sulfonyl-1,3,6,7-tetrahydro-2-benzazonine
CID 102497360
methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate
CID 71507854
3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289711
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11382924
13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
CID 102156687
7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole
CID 138964199
8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene
CID 134837848
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole?
The IUPAC name of 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole (CID 102187535) is 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole.
What is the SMILES notation for 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole?
The canonical SMILES for 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole is Cc1ccc(S(=O)(=O)N2Cc3cc4ccccc4c(I)c3C2)cc1.
What is the InChIKey of 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole?
The InChIKey is OZEZOEUZTXEDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16INO2S/c1-13-6-8-16(9-7-13)24(22,23)21-11-15-10-14-4-2-3-5-17(14)19(20)18(15)12-21/h2-10H,11-12H2,1H3.
What are the key properties of 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole?
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole has a molecular weight of 449.31 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole is sourced from PubChem (CID 102187535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).