4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid

C20H19NO6S3 — CID 155271684

IUPAC4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1-c1cccs1
InChIInChI=1S/C20H19NO6S3/c1-3-13-6-7-14(20(22)23)11-19(13)30(26,27)21-17-12-15(29(2,24)25)8-9-16(17)18-5-4-10-28-18/h4-12,21H,3H2,1-2H3,(H,22,23)
InChIKeyYNLIAUIWBYYIBP-UHFFFAOYSA-N
MW465.57 g/mol
LogP3.88
Rot. Bonds7

About 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid

4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid (PubChem CID 155271684) has the molecular formula C20H19NO6S3 and a molecular weight of 465.57 g/mol. Its IUPAC name is 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid
PubChem CID155271684
Molecular FormulaC20H19NO6S3
Molecular Weight465.57 g/mol
Exact Mass465.04
IUPAC Name4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1-c1cccs1
InChIInChI=1S/C20H19NO6S3/c1-3-13-6-7-14(20(22)23)11-19(13)30(26,27)21-17-12-15(29(2,24)25)8-9-16(17)18-5-4-10-28-18/h4-12,21H,3H2,1-2H3,(H,22,23)
InChIKeyYNLIAUIWBYYIBP-UHFFFAOYSA-N
XLogP3.88
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155271386
4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155272119
4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271611
methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155271638
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid
CID 56797701
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63775702
N-methyl-4-[(2-thiophen-2-ylphenyl)sulfamoyl]benzamide
CID 17467119
4-ethyl-3-(thiatriazol-5-ylsulfamoyl)benzoic acid
CID 114911938
methyl 4-ethyl-3-[[2-(5-fluorothiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155271476

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid (CID 155271684) is 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(S(C)(=O)=O)ccc1-c1cccs1.
What is the InChIKey of 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid?
The InChIKey is YNLIAUIWBYYIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S3/c1-3-13-6-7-14(20(22)23)11-19(13)30(26,27)21-17-12-15(29(2,24)25)8-9-16(17)18-5-4-10-28-18/h4-12,21H,3H2,1-2H3,(H,22,23).
What are the key properties of 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid?
4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid has a molecular weight of 465.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(5-methylsulfonyl-2-thiophen-2-ylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 155271684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).