1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone

C27H23NO3S — CID 71508018

IUPAC1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone
SMILESCC(=O)c1ccc2cc3c(c(-c4ccccc4)c2c1)CN(S(=O)(=O)c1ccc(C)cc1)C3
InChIInChI=1S/C27H23NO3S/c1-18-8-12-24(13-9-18)32(30,31)28-16-23-14-22-11-10-21(19(2)29)15-25(22)27(26(23)17-28)20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3
InChIKeyDEUWFQRCOMUWDP-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.72
Rot. Bonds4

About 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone

1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone (PubChem CID 71508018) has the molecular formula C27H23NO3S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone
PubChem CID71508018
Molecular FormulaC27H23NO3S
Molecular Weight441.55 g/mol
Exact Mass441.14
IUPAC Name1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone
SMILESCC(=O)c1ccc2cc3c(c(-c4ccccc4)c2c1)CN(S(=O)(=O)c1ccc(C)cc1)C3
InChIInChI=1S/C27H23NO3S/c1-18-8-12-24(13-9-18)32(30,31)28-16-23-14-22-11-10-21(19(2)29)15-25(22)27(26(23)17-28)20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3
InChIKeyDEUWFQRCOMUWDP-UHFFFAOYSA-N
XLogP5.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone with MolForge

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Related Compounds

2-[2-(2,5-Dimethylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2531714
2-(2-Naphthalen-2-ylethyl)-1,2-benzothiazol-3-one
CID 155539553
N-(naphthalen-1-ylmethyl)-N-[2-(4-sulfamoylphenyl)ethyl]-4-(3-sulfanylidenedithiol-4-yl)benzamide
CID 168279491
1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11560493
2-(Naphthalen-1-ylmethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 706849
2-(2-naphthylmethyl)-1,1-dioxo-3H-1$l^{6},2-benzothiazin-4-one
CID 509130
2-[2-(Diethylamino)ethyl]-4,6-dimethyl-1,2-benzothiazol-3-one;naphthalene-2-sulfonic acid
CID 44290172
4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162658519
(3S)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one
CID 57343263
7-Fluoro-2-methyl-1,1-dioxophenanthro[9,10-d][1,2]thiazol-3-one
CID 139048542
6-Fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 139260266

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone?
The IUPAC name of 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone (CID 71508018) is 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone is CC(=O)c1ccc2cc3c(c(-c4ccccc4)c2c1)CN(S(=O)(=O)c1ccc(C)cc1)C3.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone?
The InChIKey is DEUWFQRCOMUWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3S/c1-18-8-12-24(13-9-18)32(30,31)28-16-23-14-22-11-10-21(19(2)29)15-25(22)27(26(23)17-28)20-6-4-3-5-7-20/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone?
1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone has a molecular weight of 441.55 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfonyl-4-phenyl-1,3-dihydrobenzo[f]isoindol-6-yl]ethanone is sourced from PubChem (CID 71508018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).