4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid

C22H20FNO3S2 — CID 155279870

IUPAC4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1SNc1cc(S(C)=O)ccc1-c1cccc(F)c1
InChIInChI=1S/C22H20FNO3S2/c1-3-14-7-8-16(22(25)26)12-21(14)28-24-20-13-18(29(2)27)9-10-19(20)15-5-4-6-17(23)11-15/h4-13,24H,3H2,1-2H3,(H,25,26)
InChIKeyHCZIRXSWZLGLAY-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.61
Rot. Bonds7

About 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid

4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid (PubChem CID 155279870) has the molecular formula C22H20FNO3S2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid
PubChem CID155279870
Molecular FormulaC22H20FNO3S2
Molecular Weight429.54 g/mol
Exact Mass429.09
IUPAC Name4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1SNc1cc(S(C)=O)ccc1-c1cccc(F)c1
InChIInChI=1S/C22H20FNO3S2/c1-3-14-7-8-16(22(25)26)12-21(14)28-24-20-13-18(29(2)27)9-10-19(20)15-5-4-6-17(23)11-15/h4-13,24H,3H2,1-2H3,(H,25,26)
InChIKeyHCZIRXSWZLGLAY-UHFFFAOYSA-N
XLogP5.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenyl)-3-(pentylamino)benzoic acid
CID 126635244
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279894
4-fluoro-3-(3-fluorophenyl)benzoic acid
CID 46312321
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
3-fluoro-4-[(3-fluorophenyl)methyl]benzoic acid
CID 67973995
2-(3,4-diethylphenyl)-5-fluorobenzoic acid
CID 115482491
3-(3-fluorophenyl)-1H-indole-6-carboxylic acid
CID 59625885
4-(3-acetamidophenyl)-3-fluorobenzoic acid
CID 53227028
8-methylsulfinylnaphthalene-2-carboxylic acid
CID 126707128
2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylic acid
CID 5127746
[2-(3-fluorophenyl)-4-methylphenyl]carbamic acid
CID 69316354
4-chloro-3-(4-methylsulfinylphenyl)benzoic acid
CID 68553754

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid?
The IUPAC name of 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid (CID 155279870) is 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid.
What is the SMILES notation for 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid?
The canonical SMILES for 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid is CCc1ccc(C(=O)O)cc1SNc1cc(S(C)=O)ccc1-c1cccc(F)c1.
What is the InChIKey of 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid?
The InChIKey is HCZIRXSWZLGLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3S2/c1-3-14-7-8-16(22(25)26)12-21(14)28-24-20-13-18(29(2)27)9-10-19(20)15-5-4-6-17(23)11-15/h4-13,24H,3H2,1-2H3,(H,25,26).
What are the key properties of 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid?
4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid has a molecular weight of 429.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(3-fluorophenyl)-5-methylsulfinylanilino]sulfanylbenzoic acid is sourced from PubChem (CID 155279870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).