N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide

C18H17F3N2O5S — CID 25030251

IUPACN-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(C3=NOC(O)(C(F)(F)F)C3)c2)cc1
InChIInChI=1S/C18H17F3N2O5S/c1-27-14-5-7-15(8-6-14)29(25,26)22-11-12-3-2-4-13(9-12)16-10-17(24,28-23-16)18(19,20)21/h2-9,22,24H,10-11H2,1H3
InChIKeyLJDQSKZSGRPPHM-UHFFFAOYSA-N
MW430.40 g/mol
LogP2.55
Rot. Bonds6

About N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide

N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 25030251) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
PubChem CID25030251
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC NameN-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(C3=NOC(O)(C(F)(F)F)C3)c2)cc1
InChIInChI=1S/C18H17F3N2O5S/c1-27-14-5-7-15(8-6-14)29(25,26)22-11-12-3-2-4-13(9-12)16-10-17(24,28-23-16)18(19,20)21/h2-9,22,24H,10-11H2,1H3
InChIKeyLJDQSKZSGRPPHM-UHFFFAOYSA-N
XLogP2.55
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide (CID 25030251) is N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cccc(C3=NOC(O)(C(F)(F)F)C3)c2)cc1.
What is the InChIKey of N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is LJDQSKZSGRPPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c1-27-14-5-7-15(8-6-14)29(25,26)22-11-12-3-2-4-13(9-12)16-10-17(24,28-23-16)18(19,20)21/h2-9,22,24H,10-11H2,1H3.
What are the key properties of N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide?
N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 430.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 25030251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).