2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde

C25H23F2NO3S — CID 173324070

IUPAC2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde
SMILESCCc1c(F)c(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)c(C)c(F)c1C=O
InChIInChI=1S/C25H23F2NO3S/c1-4-21-22(14-29)24(26)16(3)23(25(21)27)17-7-8-18-12-28(13-19(18)11-17)32(30,31)20-9-5-15(2)6-10-20/h5-11,14H,4,12-13H2,1-3H3
InChIKeyHIXADIZGTGLLIW-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.33
Rot. Bonds5

About 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde

2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde (PubChem CID 173324070) has the molecular formula C25H23F2NO3S and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde.

Molecular Properties

Compound Name2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde
PubChem CID173324070
Molecular FormulaC25H23F2NO3S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde
SMILESCCc1c(F)c(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)c(C)c(F)c1C=O
InChIInChI=1S/C25H23F2NO3S/c1-4-21-22(14-29)24(26)16(3)23(25(21)27)17-7-8-18-12-28(13-19(18)11-17)32(30,31)20-9-5-15(2)6-10-20/h5-11,14H,4,12-13H2,1-3H3
InChIKeyHIXADIZGTGLLIW-UHFFFAOYSA-N
XLogP5.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde?
The IUPAC name of 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde (CID 173324070) is 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde.
What is the SMILES notation for 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde?
The canonical SMILES for 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde is CCc1c(F)c(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)c(C)c(F)c1C=O.
What is the InChIKey of 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde?
The InChIKey is HIXADIZGTGLLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO3S/c1-4-21-22(14-29)24(26)16(3)23(25(21)27)17-7-8-18-12-28(13-19(18)11-17)32(30,31)20-9-5-15(2)6-10-20/h5-11,14H,4,12-13H2,1-3H3.
What are the key properties of 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde?
2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde has a molecular weight of 455.53 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,6-difluoro-5-methyl-4-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]benzaldehyde is sourced from PubChem (CID 173324070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).