2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

C21H15F3N4O2S — CID 151220334

IUPAC2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1cccc(-c2[nH]ncc2-c2ccncc2)c1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)16-4-5-19(31(25,29)30)17(11-16)14-2-1-3-15(10-14)20-18(12-27-28-20)13-6-8-26-9-7-13/h1-12H,(H,27,28)(H2,25,29,30)
InChIKeyNMDNTHATFNUPOM-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.47
Rot. Bonds4

About 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 151220334) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID151220334
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1cccc(-c2[nH]ncc2-c2ccncc2)c1
InChIInChI=1S/C21H15F3N4O2S/c22-21(23,24)16-4-5-19(31(25,29)30)17(11-16)14-2-1-3-15(10-14)20-18(12-27-28-20)13-6-8-26-9-7-13/h1-12H,(H,27,28)(H2,25,29,30)
InChIKeyNMDNTHATFNUPOM-UHFFFAOYSA-N
XLogP4.47
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 151220334) is 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is NS(=O)(=O)c1ccc(C(F)(F)F)cc1-c1cccc(-c2[nH]ncc2-c2ccncc2)c1.
What is the InChIKey of 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NMDNTHATFNUPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c22-21(23,24)16-4-5-19(31(25,29)30)17(11-16)14-2-1-3-15(10-14)20-18(12-27-28-20)13-6-8-26-9-7-13/h1-12H,(H,27,28)(H2,25,29,30).
What are the key properties of 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 444.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyridin-4-yl-1H-pyrazol-5-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 151220334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).