4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid

C20H18FNO6S3 — CID 155271386

IUPAC4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1-c1ccc(F)s1
InChIInChI=1S/C20H18FNO6S3/c1-3-12-4-5-13(20(23)24)10-18(12)31(27,28)22-16-11-14(30(2,25)26)6-7-15(16)17-8-9-19(21)29-17/h4-11,22H,3H2,1-2H3,(H,23,24)
InChIKeyPUEJGSYXIHSEHN-UHFFFAOYSA-N
MW483.56 g/mol
LogP4.02
Rot. Bonds7

About 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid

4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid (PubChem CID 155271386) has the molecular formula C20H18FNO6S3 and a molecular weight of 483.56 g/mol. Its IUPAC name is 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
PubChem CID155271386
Molecular FormulaC20H18FNO6S3
Molecular Weight483.56 g/mol
Exact Mass483.03
IUPAC Name4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1-c1ccc(F)s1
InChIInChI=1S/C20H18FNO6S3/c1-3-12-4-5-13(20(23)24)10-18(12)31(27,28)22-16-11-14(30(2,25)26)6-7-15(16)17-8-9-19(21)29-17/h4-11,22H,3H2,1-2H3,(H,23,24)
InChIKeyPUEJGSYXIHSEHN-UHFFFAOYSA-N
XLogP4.02
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid
CID 155271684
4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155272119
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476
methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155271638
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
3-[5-cyano-2-(5-fluorothiophen-2-yl)anilino]sulfanyl-4-ethylbenzoic acid
CID 155279904
4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271611
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
4-ethyl-3-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911938
3-[[2-(5-chlorothiophen-2-yl)-5-methylsulfonylphenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167613158

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid (CID 155271386) is 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1-c1ccc(F)s1.
What is the InChIKey of 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid?
The InChIKey is PUEJGSYXIHSEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO6S3/c1-3-12-4-5-13(20(23)24)10-18(12)31(27,28)22-16-11-14(30(2,25)26)6-7-15(16)17-8-9-19(21)29-17/h4-11,22H,3H2,1-2H3,(H,23,24).
What are the key properties of 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid?
4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid has a molecular weight of 483.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).