5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid

C17H13BrFN3O3S — CID 163968896

IUPAC5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid
SMILESO=C(Cc1ccccc1Br)Nc1ccc(-n2cc(F)cn2)c(S(=O)O)c1
InChIInChI=1S/C17H13BrFN3O3S/c18-14-4-2-1-3-11(14)7-17(23)21-13-5-6-15(16(8-13)26(24)25)22-10-12(19)9-20-22/h1-6,8-10H,7H2,(H,21,23)(H,24,25)
InChIKeyAOKQXBPRZNNBIF-UHFFFAOYSA-N
MW438.28 g/mol
LogP3.54
Rot. Bonds5

About 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid

5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid (PubChem CID 163968896) has the molecular formula C17H13BrFN3O3S and a molecular weight of 438.28 g/mol. Its IUPAC name is 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid.

Molecular Properties

Compound Name5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid
PubChem CID163968896
Molecular FormulaC17H13BrFN3O3S
Molecular Weight438.28 g/mol
Exact Mass436.98
IUPAC Name5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid
SMILESO=C(Cc1ccccc1Br)Nc1ccc(-n2cc(F)cn2)c(S(=O)O)c1
InChIInChI=1S/C17H13BrFN3O3S/c18-14-4-2-1-3-11(14)7-17(23)21-13-5-6-15(16(8-13)26(24)25)22-10-12(19)9-20-22/h1-6,8-10H,7H2,(H,21,23)(H,24,25)
InChIKeyAOKQXBPRZNNBIF-UHFFFAOYSA-N
XLogP3.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic 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 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid?
The IUPAC name of 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid (CID 163968896) is 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid.
What is the SMILES notation for 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid?
The canonical SMILES for 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid is O=C(Cc1ccccc1Br)Nc1ccc(-n2cc(F)cn2)c(S(=O)O)c1.
What is the InChIKey of 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid?
The InChIKey is AOKQXBPRZNNBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O3S/c18-14-4-2-1-3-11(14)7-17(23)21-13-5-6-15(16(8-13)26(24)25)22-10-12(19)9-20-22/h1-6,8-10H,7H2,(H,21,23)(H,24,25).
What are the key properties of 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid?
5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid has a molecular weight of 438.28 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid is sourced from PubChem (CID 163968896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).