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

C21H17F3N2O4S — CID 155271369

IUPAC4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C21H17F3N2O4S/c22-21(23,24)15-6-8-18(26-9-1-2-10-26)17(12-15)25-31(29,30)19-11-14(20(27)28)5-7-16(19)13-3-4-13/h1-2,5-13,25H,3-4H2,(H,27,28)
InChIKeyHBDJDNUHHZWVIW-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.87
Rot. Bonds6

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

4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271369) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271369
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)c1
InChIInChI=1S/C21H17F3N2O4S/c22-21(23,24)15-6-8-18(26-9-1-2-10-26)17(12-15)25-31(29,30)19-11-14(20(27)28)5-7-16(19)13-3-4-13/h1-2,5-13,25H,3-4H2,(H,27,28)
InChIKeyHBDJDNUHHZWVIW-UHFFFAOYSA-N
XLogP4.87
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]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

5-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 56556507
methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271593
N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3780778
methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
CID 155271393
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 166756980
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
4-methoxy-3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 150496360
3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoic acid
CID 155271253
3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-ethylbenzoic acid
CID 155271519
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929
4-methoxy-3-[[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 167367561

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid (CID 155271369) is 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is HBDJDNUHHZWVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c22-21(23,24)15-6-8-18(26-9-1-2-10-26)17(12-15)25-31(29,30)19-11-14(20(27)28)5-7-16(19)13-3-4-13/h1-2,5-13,25H,3-4H2,(H,27,28).
What are the key properties of 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 450.44 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).