(1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole

C28H24FNO2S — CID 135064653

IUPAC(1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)c3ccccc3[C@@]2(CF)c2ccccc2)cc1
InChIInChI=1S/C28H24FNO2S/c1-21-16-18-24(19-17-21)33(31,32)30-27(22-10-4-2-5-11-22)25-14-8-9-15-26(25)28(30,20-29)23-12-6-3-7-13-23/h2-19,27H,20H2,1H3/t27-,28+/m0/s1
InChIKeyOPNORDUHARJXBV-WUFINQPMSA-N
MW457.57 g/mol
LogP6.00
Rot. Bonds5

About (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole

(1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole (PubChem CID 135064653) has the molecular formula C28H24FNO2S and a molecular weight of 457.57 g/mol. Its IUPAC name is (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole.

Molecular Properties

Compound Name(1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole
PubChem CID135064653
Molecular FormulaC28H24FNO2S
Molecular Weight457.57 g/mol
Exact Mass457.15
IUPAC Name(1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)c3ccccc3[C@@]2(CF)c2ccccc2)cc1
InChIInChI=1S/C28H24FNO2S/c1-21-16-18-24(19-17-21)33(31,32)30-27(22-10-4-2-5-11-22)25-14-8-9-15-26(25)28(30,20-29)23-12-6-3-7-13-23/h2-19,27H,20H2,1H3/t27-,28+/m0/s1
InChIKeyOPNORDUHARJXBV-WUFINQPMSA-N
XLogP6.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole?
The IUPAC name of (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole (CID 135064653) is (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole.
What is the SMILES notation for (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole?
The canonical SMILES for (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)c3ccccc3[C@@]2(CF)c2ccccc2)cc1.
What is the InChIKey of (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole?
The InChIKey is OPNORDUHARJXBV-WUFINQPMSA-N. The full InChI is InChI=1S/C28H24FNO2S/c1-21-16-18-24(19-17-21)33(31,32)30-27(22-10-4-2-5-11-22)25-14-8-9-15-26(25)28(30,20-29)23-12-6-3-7-13-23/h2-19,27H,20H2,1H3/t27-,28+/m0/s1.
What are the key properties of (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole?
(1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole has a molecular weight of 457.57 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-(fluoromethyl)-2-(4-methylphenyl)sulfonyl-1,3-diphenyl-1H-isoindole is sourced from PubChem (CID 135064653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).