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

C16H16BrNO3S — CID 19358371

IUPAC6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCOc1cc(Br)cc2c1CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H16BrNO3S/c1-11-3-5-14(6-4-11)22(19,20)18-9-12-7-13(17)8-16(21-2)15(12)10-18/h3-8H,9-10H2,1-2H3
InChIKeyMXFHQARBGRVLTJ-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.47
Rot. Bonds3

About 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 19358371) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID19358371
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Name6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCOc1cc(Br)cc2c1CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C16H16BrNO3S/c1-11-3-5-14(6-4-11)22(19,20)18-9-12-7-13(17)8-16(21-2)15(12)10-18/h3-8H,9-10H2,1-2H3
InChIKeyMXFHQARBGRVLTJ-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
5-(4-methoxy-2,6-dimethylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 101418366
(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine
CID 101430966
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289714
5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 11289669
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567914
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535
4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 19358371) is 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is COc1cc(Br)cc2c1CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is MXFHQARBGRVLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c1-11-3-5-14(6-4-11)22(19,20)18-9-12-7-13(17)8-16(21-2)15(12)10-18/h3-8H,9-10H2,1-2H3.
What are the key properties of 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 382.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 19358371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).