N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide

C21H23F2N3O4S — CID 21091076

IUPACN-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CCNS(=O)(=O)CCO)cc2)cc1
InChIInChI=1S/C21H23F2N3O4S/c1-30-18-8-6-17(7-9-18)26-20(14-19(25-26)21(22)23)16-4-2-15(3-5-16)10-11-24-31(28,29)13-12-27/h2-9,14,21,24,27H,10-13H2,1H3
InChIKeyZPIZUAPXNNWSOA-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.94
Rot. Bonds10

About N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide

N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide (PubChem CID 21091076) has the molecular formula C21H23F2N3O4S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide
PubChem CID21091076
Molecular FormulaC21H23F2N3O4S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC NameN-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CCNS(=O)(=O)CCO)cc2)cc1
InChIInChI=1S/C21H23F2N3O4S/c1-30-18-8-6-17(7-9-18)26-20(14-19(25-26)21(22)23)16-4-2-15(3-5-16)10-11-24-31(28,29)13-12-27/h2-9,14,21,24,27H,10-13H2,1H3
InChIKeyZPIZUAPXNNWSOA-UHFFFAOYSA-N
XLogP2.94
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide (CID 21091076) is N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide is COc1ccc(-n2nc(C(F)F)cc2-c2ccc(CCNS(=O)(=O)CCO)cc2)cc1.
What is the InChIKey of N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide?
The InChIKey is ZPIZUAPXNNWSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4S/c1-30-18-8-6-17(7-9-18)26-20(14-19(25-26)21(22)23)16-4-2-15(3-5-16)10-11-24-31(28,29)13-12-27/h2-9,14,21,24,27H,10-13H2,1H3.
What are the key properties of N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide?
N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide has a molecular weight of 451.50 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-(difluoromethyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenyl]ethyl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 21091076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).