2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide

C21H22F3N3O4S — CID 21090854

IUPAC2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCNS(=O)(=O)CCO)cc2)cc1
InChIInChI=1S/C21H22F3N3O4S/c1-31-18-8-6-17(7-9-18)27-19(14-20(26-27)21(22,23)24)16-4-2-15(3-5-16)10-11-25-32(29,30)13-12-28/h2-9,14,25,28H,10-13H2,1H3
InChIKeyGYAAJGSUMNDFNR-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.02
Rot. Bonds9

About 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide

2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide (PubChem CID 21090854) has the molecular formula C21H22F3N3O4S and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide
PubChem CID21090854
Molecular FormulaC21H22F3N3O4S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Name2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCNS(=O)(=O)CCO)cc2)cc1
InChIInChI=1S/C21H22F3N3O4S/c1-31-18-8-6-17(7-9-18)27-19(14-20(26-27)21(22,23)24)16-4-2-15(3-5-16)10-11-25-32(29,30)13-12-28/h2-9,14,25,28H,10-13H2,1H3
InChIKeyGYAAJGSUMNDFNR-UHFFFAOYSA-N
XLogP3.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide?
The IUPAC name of 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide (CID 21090854) is 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide.
What is the SMILES notation for 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide?
The canonical SMILES for 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCNS(=O)(=O)CCO)cc2)cc1.
What is the InChIKey of 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide?
The InChIKey is GYAAJGSUMNDFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S/c1-31-18-8-6-17(7-9-18)27-19(14-20(26-27)21(22,23)24)16-4-2-15(3-5-16)10-11-25-32(29,30)13-12-28/h2-9,14,25,28H,10-13H2,1H3.
What are the key properties of 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide?
2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide has a molecular weight of 469.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]ethanesulfonamide is sourced from PubChem (CID 21090854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).