methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate

C27H23NO4S — CID 71507854

IUPACmethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate
SMILESCOC(=O)c1ccc2cc3c(c(-c4ccccc4)c2c1)CN(S(=O)(=O)c1ccc(C)cc1)C3
InChIInChI=1S/C27H23NO4S/c1-18-8-12-23(13-9-18)33(30,31)28-16-22-14-20-10-11-21(27(29)32-2)15-24(20)26(25(22)17-28)19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3
InChIKeyXHCCXIYAIIGQBT-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.31
Rot. Bonds4

About methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate

methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate (PubChem CID 71507854) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate
PubChem CID71507854
Molecular FormulaC27H23NO4S
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Namemethyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate
SMILESCOC(=O)c1ccc2cc3c(c(-c4ccccc4)c2c1)CN(S(=O)(=O)c1ccc(C)cc1)C3
InChIInChI=1S/C27H23NO4S/c1-18-8-12-23(13-9-18)33(30,31)28-16-22-14-20-10-11-21(27(29)32-2)15-24(20)26(25(22)17-28)19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3
InChIKeyXHCCXIYAIIGQBT-UHFFFAOYSA-N
XLogP5.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole
CID 138964199
4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11268113
4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3-dihydroisoindole
CID 11382924
5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289711
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
4-methyl-2-(4-methylphenyl)sulfonyl-5-phenyl-1,3,6,7,8,9-hexahydrobenzo[e]isoindole
CID 10811912
methyl 3-amino-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepine-4-carboxylate
CID 122213063
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate (CID 71507854) is methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate is COC(=O)c1ccc2cc3c(c(-c4ccccc4)c2c1)CN(S(=O)(=O)c1ccc(C)cc1)C3.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate?
The InChIKey is XHCCXIYAIIGQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-18-8-12-23(13-9-18)33(30,31)28-16-22-14-20-10-11-21(27(29)32-2)15-24(20)26(25(22)17-28)19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate?
methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindole-6-carboxylate is sourced from PubChem (CID 71507854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).