3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one

C27H17F6NO3S — CID 177452758

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3c(ccc4ccccc34)C2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H17F6NO3S/c1-15-6-9-20(10-7-15)38(36,37)34-24(17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)22-11-8-16-4-2-3-5-21(16)23(22)25(34)35/h2-14,24H,1H3
InChIKeyMPRUGBBJMWLPDB-UHFFFAOYSA-N
MW549.49 g/mol
LogP7.12
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one

3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one (PubChem CID 177452758) has the molecular formula C27H17F6NO3S and a molecular weight of 549.49 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one
PubChem CID177452758
Molecular FormulaC27H17F6NO3S
Molecular Weight549.49 g/mol
Exact Mass549.08
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3c(ccc4ccccc34)C2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H17F6NO3S/c1-15-6-9-20(10-7-15)38(36,37)34-24(17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)22-11-8-16-4-2-3-5-21(16)23(22)25(34)35/h2-14,24H,1H3
InChIKeyMPRUGBBJMWLPDB-UHFFFAOYSA-N
XLogP7.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one
CID 25243699
1-(4-methylphenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]aziridine
CID 59485705
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-benzo[g][3]benzazepin-2-one
CID 155907204
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-4,5-dihydroimidazole
CID 134951055
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-(4-methylphenyl)sulfonyl-1,3,2-oxazaborolidin-5-one
CID 85307010
(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
CID 53356256
1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one (CID 177452758) is 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3c(ccc4ccccc34)C2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one?
The InChIKey is MPRUGBBJMWLPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6NO3S/c1-15-6-9-20(10-7-15)38(36,37)34-24(17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)22-11-8-16-4-2-3-5-21(16)23(22)25(34)35/h2-14,24H,1H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one?
3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one has a molecular weight of 549.49 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one is sourced from PubChem (CID 177452758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).