N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide

C20H17F3N2O3S — CID 68739023

IUPACN-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide
SMILESCN(Cc1cccc(-c2cc(C(F)(F)F)ccc2O)c1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C20H17F3N2O3S/c1-25(29(27,28)17-6-3-9-24-12-17)13-14-4-2-5-15(10-14)18-11-16(20(21,22)23)7-8-19(18)26/h2-12,26H,13H2,1H3
InChIKeyLGVLGABTQBMSPP-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.29
Rot. Bonds5

About N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide

N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide (PubChem CID 68739023) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide
PubChem CID68739023
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC NameN-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide
SMILESCN(Cc1cccc(-c2cc(C(F)(F)F)ccc2O)c1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C20H17F3N2O3S/c1-25(29(27,28)17-6-3-9-24-12-17)13-14-4-2-5-15(10-14)18-11-16(20(21,22)23)7-8-19(18)26/h2-12,26H,13H2,1H3
InChIKeyLGVLGABTQBMSPP-UHFFFAOYSA-N
XLogP4.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide?
The IUPAC name of N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide (CID 68739023) is N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide is CN(Cc1cccc(-c2cc(C(F)(F)F)ccc2O)c1)S(=O)(=O)c1cccnc1.
What is the InChIKey of N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide?
The InChIKey is LGVLGABTQBMSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-25(29(27,28)17-6-3-9-24-12-17)13-14-4-2-5-15(10-14)18-11-16(20(21,22)23)7-8-19(18)26/h2-12,26H,13H2,1H3.
What are the key properties of N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide?
N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide has a molecular weight of 422.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 68739023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).