2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C26H24FNO6S — CID 67076693

IUPAC2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)cc(F)c2OC)c1
InChIInChI=1S/C26H24FNO6S/c1-3-35(32,33)20-10-6-9-16(11-20)21-12-19(13-22(27)23(21)34-2)24(29)28-26(25(30)31)14-17-7-4-5-8-18(17)15-26/h4-13H,3,14-15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeySZNLWFOFXDQRCA-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.65
Rot. Bonds7

About 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 67076693) has the molecular formula C26H24FNO6S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID67076693
Molecular FormulaC26H24FNO6S
Molecular Weight497.54 g/mol
Exact Mass497.13
IUPAC Name2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)cc(F)c2OC)c1
InChIInChI=1S/C26H24FNO6S/c1-3-35(32,33)20-10-6-9-16(11-20)21-12-19(13-22(27)23(21)34-2)24(29)28-26(25(30)31)14-17-7-4-5-8-18(17)15-26/h4-13H,3,14-15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeySZNLWFOFXDQRCA-UHFFFAOYSA-N
XLogP3.65
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 67076693) is 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3(C(=O)O)Cc4ccccc4C3)cc(F)c2OC)c1.
What is the InChIKey of 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is SZNLWFOFXDQRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO6S/c1-3-35(32,33)20-10-6-9-16(11-20)21-12-19(13-22(27)23(21)34-2)24(29)28-26(25(30)31)14-17-7-4-5-8-18(17)15-26/h4-13H,3,14-15H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 497.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethylsulfonylphenyl)-5-fluoro-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 67076693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).