4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C15H10ClF3N4O2S — CID 25258348

IUPAC4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1
InChIInChI=1S/C15H10ClF3N4O2S/c16-14-7-9(5-6-21-14)12-8-13(15(17,18)19)22-23(12)10-1-3-11(4-2-10)26(20,24)25/h1-8H,(H2,20,24,25)
InChIKeyXXSFLLPWVZKAJO-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.25
Rot. Bonds3

About 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 25258348) has the molecular formula C15H10ClF3N4O2S and a molecular weight of 402.79 g/mol. Its IUPAC name is 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID25258348
Molecular FormulaC15H10ClF3N4O2S
Molecular Weight402.79 g/mol
Exact Mass402.02
IUPAC Name4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1
InChIInChI=1S/C15H10ClF3N4O2S/c16-14-7-9(5-6-21-14)12-8-13(15(17,18)19)22-23(12)10-1-3-11(4-2-10)26(20,24)25/h1-8H,(H2,20,24,25)
InChIKeyXXSFLLPWVZKAJO-UHFFFAOYSA-N
XLogP3.25
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 25258348) is 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1.
What is the InChIKey of 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is XXSFLLPWVZKAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O2S/c16-14-7-9(5-6-21-14)12-8-13(15(17,18)19)22-23(12)10-1-3-11(4-2-10)26(20,24)25/h1-8H,(H2,20,24,25).
What are the key properties of 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 402.79 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-4-pyridinyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 25258348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).