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

C21H17FN6O4S — CID 155271309

IUPAC4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C21H17FN6O4S/c22-16-10-19(27-7-1-2-8-27)17(11-18(16)28-12-23-25-26-28)24-33(31,32)20-9-14(21(29)30)5-6-15(20)13-3-4-13/h1-2,5-13,24H,3-4H2,(H,29,30)
InChIKeyQEIGUFBWAYFPNZ-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.97
Rot. Bonds7

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

4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155271309) has the molecular formula C21H17FN6O4S and a molecular weight of 468.47 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID155271309
Molecular FormulaC21H17FN6O4S
Molecular Weight468.47 g/mol
Exact Mass468.10
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-n2cccc2)c1
InChIInChI=1S/C21H17FN6O4S/c22-16-10-19(27-7-1-2-8-27)17(11-18(16)28-12-23-25-26-28)24-33(31,32)20-9-14(21(29)30)5-6-15(20)13-3-4-13/h1-2,5-13,24H,3-4H2,(H,29,30)
InChIKeyQEIGUFBWAYFPNZ-UHFFFAOYSA-N
XLogP2.97
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid (CID 155271309) is 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(F)cc2-n2cccc2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is QEIGUFBWAYFPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O4S/c22-16-10-19(27-7-1-2-8-27)17(11-18(16)28-12-23-25-26-28)24-33(31,32)20-9-14(21(29)30)5-6-15(20)13-3-4-13/h1-2,5-13,24H,3-4H2,(H,29,30).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 468.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155271309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).