N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide

C21H14ClFIN3O2S — CID 4612397

IUPACN-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(I)cc1)c1cccc(F)c1
InChIInChI=1S/C21H14ClFIN3O2S/c22-15-6-4-14(5-7-15)20-13-21(27(25-20)18-10-8-17(24)9-11-18)26-30(28,29)19-3-1-2-16(23)12-19/h1-13,26H
InChIKeyISEUYRIGIYVIQR-UHFFFAOYSA-N
MW553.78 g/mol
LogP5.74
Rot. Bonds5

About N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide

N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide (PubChem CID 4612397) has the molecular formula C21H14ClFIN3O2S and a molecular weight of 553.78 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide
PubChem CID4612397
Molecular FormulaC21H14ClFIN3O2S
Molecular Weight553.78 g/mol
Exact Mass552.95
IUPAC NameN-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(I)cc1)c1cccc(F)c1
InChIInChI=1S/C21H14ClFIN3O2S/c22-15-6-4-14(5-7-15)20-13-21(27(25-20)18-10-8-17(24)9-11-18)26-30(28,29)19-3-1-2-16(23)12-19/h1-13,26H
InChIKeyISEUYRIGIYVIQR-UHFFFAOYSA-N
XLogP5.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.78
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide (CID 4612397) is N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc(Cl)cc2)nn1-c1ccc(I)cc1)c1cccc(F)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide?
The InChIKey is ISEUYRIGIYVIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFIN3O2S/c22-15-6-4-14(5-7-15)20-13-21(27(25-20)18-10-8-17(24)9-11-18)26-30(28,29)19-3-1-2-16(23)12-19/h1-13,26H.
What are the key properties of N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide?
N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide has a molecular weight of 553.78 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-(4-iodophenyl)pyrazol-5-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 4612397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).