3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid

C20H16ClF3N2O4S — CID 155271253

IUPAC3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1
InChIInChI=1S/C20H16ClF3N2O4S/c1-2-12-5-6-13(19(27)28)9-18(12)31(29,30)25-16-10-14(20(22,23)24)15(21)11-17(16)26-7-3-4-8-26/h3-11,25H,2H2,1H3,(H,27,28)
InChIKeyYSGWACCLNKBZHR-UHFFFAOYSA-N
MW472.87 g/mol
LogP5.21
Rot. Bonds6

About 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid

3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid (PubChem CID 155271253) has the molecular formula C20H16ClF3N2O4S and a molecular weight of 472.87 g/mol. Its IUPAC name is 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
PubChem CID155271253
Molecular FormulaC20H16ClF3N2O4S
Molecular Weight472.87 g/mol
Exact Mass472.05
IUPAC Name3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1
InChIInChI=1S/C20H16ClF3N2O4S/c1-2-12-5-6-13(19(27)28)9-18(12)31(29,30)25-16-10-14(20(22,23)24)15(21)11-17(16)26-7-3-4-8-26/h3-11,25H,2H2,1H3,(H,27,28)
InChIKeyYSGWACCLNKBZHR-UHFFFAOYSA-N
XLogP5.21
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.87
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271593
3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid
CID 155271519
4-ethyl-3-(methylsulfamoyl)benzoic acid
CID 43311481
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271369
4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 166756980
4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
4-ethyl-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63226617
5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 56556507
3-(2,3-dihydro-1,4-benzodioxin-5-ylsulfamoyl)-4-ethylbenzoic acid
CID 56797701
4-ethyl-3-[[2-(1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 155271611
4-ethyl-3-[(1-methyl-6-oxo-3-pyridinyl)sulfamoyl]benzoic acid
CID 56796410
4-ethyl-3-methylsulfonylbenzoic acid
CID 22597779

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid (CID 155271253) is 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)c(Cl)cc1-n1cccc1.
What is the InChIKey of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
The InChIKey is YSGWACCLNKBZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4S/c1-2-12-5-6-13(19(27)28)9-18(12)31(29,30)25-16-10-14(20(22,23)24)15(21)11-17(16)26-7-3-4-8-26/h3-11,25H,2H2,1H3,(H,27,28).
What are the key properties of 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid?
3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid has a molecular weight of 472.87 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid is sourced from PubChem (CID 155271253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).