N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide

C22H16F4N2O3S — CID 67637793

IUPACN-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(NC(F)F)c1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C22H16F4N2O3S/c23-17-2-1-3-18(24)20(17)21-27-19(12-31-21)15-6-4-13(5-7-15)14-8-10-16(11-9-14)32(29,30)28-22(25)26/h1-11,19,22,28H,12H2
InChIKeyCKOBNJLEFKQGCD-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.65
Rot. Bonds6

About N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide

N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 67637793) has the molecular formula C22H16F4N2O3S and a molecular weight of 464.44 g/mol. Its IUPAC name is N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide
PubChem CID67637793
Molecular FormulaC22H16F4N2O3S
Molecular Weight464.44 g/mol
Exact Mass464.08
IUPAC NameN-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(NC(F)F)c1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C22H16F4N2O3S/c23-17-2-1-3-18(24)20(17)21-27-19(12-31-21)15-6-4-13(5-7-15)14-8-10-16(11-9-14)32(29,30)28-22(25)26/h1-11,19,22,28H,12H2
InChIKeyCKOBNJLEFKQGCD-UHFFFAOYSA-N
XLogP4.65
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide (CID 67637793) is N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide is O=S(=O)(NC(F)F)c1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide?
The InChIKey is CKOBNJLEFKQGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O3S/c23-17-2-1-3-18(24)20(17)21-27-19(12-31-21)15-6-4-13(5-7-15)14-8-10-16(11-9-14)32(29,30)28-22(25)26/h1-11,19,22,28H,12H2.
What are the key properties of N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide?
N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 464.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67637793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).