5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

C17H17Br2NO2S — CID 138981305

IUPAC5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc(CBr)c(CBr)cc3C2)cc1
InChIInChI=1S/C17H17Br2NO2S/c1-12-2-4-17(5-3-12)23(21,22)20-10-15-6-13(8-18)14(9-19)7-16(15)11-20/h2-7H,8-11H2,1H3
InChIKeyXDJFRLCODJDJSC-UHFFFAOYSA-N
MW459.20 g/mol
LogP4.49
Rot. Bonds4

About 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 138981305) has the molecular formula C17H17Br2NO2S and a molecular weight of 459.20 g/mol. Its IUPAC name is 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID138981305
Molecular FormulaC17H17Br2NO2S
Molecular Weight459.20 g/mol
Exact Mass456.93
IUPAC Name5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc(CBr)c(CBr)cc3C2)cc1
InChIInChI=1S/C17H17Br2NO2S/c1-12-2-4-17(5-3-12)23(21,22)20-10-15-6-13(8-18)14(9-19)7-16(15)11-20/h2-7H,8-11H2,1H3
InChIKeyXDJFRLCODJDJSC-UHFFFAOYSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.20
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene
CID 10629954
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
6-(chloromethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 101384668
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371
2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
CID 101081797

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 138981305) is 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is Cc1ccc(S(=O)(=O)N2Cc3cc(CBr)c(CBr)cc3C2)cc1.
What is the InChIKey of 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is XDJFRLCODJDJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO2S/c1-12-2-4-17(5-3-12)23(21,22)20-10-15-6-13(8-18)14(9-19)7-16(15)11-20/h2-7H,8-11H2,1H3.
What are the key properties of 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 459.20 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 138981305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).