4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

C15H14BrNO2S — CID 15167897

IUPAC4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cccc(Br)c3C2)cc1
InChIInChI=1S/C15H14BrNO2S/c1-11-5-7-13(8-6-11)20(18,19)17-9-12-3-2-4-15(16)14(12)10-17/h2-8H,9-10H2,1H3
InChIKeyUFMXWSAEFIMVKC-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.46
Rot. Bonds2

About 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 15167897) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID15167897
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cccc(Br)c3C2)cc1
InChIInChI=1S/C15H14BrNO2S/c1-11-5-7-13(8-6-11)20(18,19)17-9-12-3-2-4-15(16)14(12)10-17/h2-8H,9-10H2,1H3
InChIKeyUFMXWSAEFIMVKC-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 11289669
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371
4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11382924
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
1-(2-bromo-6-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 169336690
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
2-(4-methylphenyl)sulfonyl-5-trimethylsilyl-1,3-dihydroisoindol-4-ol
CID 24756122
5-bromo-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 128958622
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-[4-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]ethanol
CID 101081797
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 15167897) is 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is Cc1ccc(S(=O)(=O)N2Cc3cccc(Br)c3C2)cc1.
What is the InChIKey of 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is UFMXWSAEFIMVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-11-5-7-13(8-6-11)20(18,19)17-9-12-3-2-4-15(16)14(12)10-17/h2-8H,9-10H2,1H3.
What are the key properties of 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 352.25 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 15167897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).