N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide

C21H16F3N3O2S2 — CID 122449399

IUPACN-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O2S2/c22-21(23,24)14-15-8-10-17(11-9-15)31(28,29)26-20-13-18(19-7-4-12-30-19)25-27(20)16-5-2-1-3-6-16/h1-13,26H,14H2
InChIKeyJDUOFZSHMCITIA-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.51
Rot. Bonds6

About N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide

N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 122449399) has the molecular formula C21H16F3N3O2S2 and a molecular weight of 463.51 g/mol. Its IUPAC name is N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID122449399
Molecular FormulaC21H16F3N3O2S2
Molecular Weight463.51 g/mol
Exact Mass463.06
IUPAC NameN-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O2S2/c22-21(23,24)14-15-8-10-17(11-9-15)31(28,29)26-20-13-18(19-7-4-12-30-19)25-27(20)16-5-2-1-3-6-16/h1-13,26H,14H2
InChIKeyJDUOFZSHMCITIA-UHFFFAOYSA-N
XLogP5.51
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]benzenesulfonamide
CID 2742752
N-[1-(4-Fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-YL]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2742759
3-methyl-1-{4-[4-(propan-2-yl)benzenesulfonyl]phenyl}-1H-pyrazol-5-amine
CID 2411018
1-[4-(4-ethylbenzenesulfonyl)phenyl]-3-methyl-1H-pyrazol-5-amine
CID 2411008
N-[4-(5-Amino-1-p-tolyl-1H-pyrazol-3-yl)-phenyl]-4-fluoro-benzenesulfonamide
CID 44312955
N-[4-(5-Amino-1-p-tolyl-1H-pyrazol-3-yl)-phenyl]-4-trifluoromethyl-benzenesulfonamide
CID 44312968
N-[4-(5-Amino-1-p-tolyl-1H-pyrazol-3-yl)-phenyl]-4-methyl-benzenesulfonamide
CID 44312981
4-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 778683
1-phenyl-3-(thiophen-3-yl)-1H-pyrazol-5-amine
CID 43158972
3-methyl-1-[4-(4-methylbenzenesulfonyl)phenyl]-1H-pyrazol-5-amine
CID 2410974
4-tert-butyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzenesulfonamide
CID 172441814
4-tert-butyl-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzenesulfonamide
CID 172443206

Frequently Asked Questions

What is the IUPAC name of N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 122449399) is N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide is O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is JDUOFZSHMCITIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2S2/c22-21(23,24)14-15-8-10-17(11-9-15)31(28,29)26-20-13-18(19-7-4-12-30-19)25-27(20)16-5-2-1-3-6-16/h1-13,26H,14H2.
What are the key properties of N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide?
N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 463.51 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenyl-3-thiophen-2-ylpyrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 122449399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).