4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

C20H21F2NO3S — CID 54446517

IUPAC4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C20H21F2NO3S/c1-20(2,3)13-7-9-15(10-8-13)27(24,25)12-14-11-26-19(23-14)18-16(21)5-4-6-17(18)22/h4-10,14H,11-12H2,1-3H3
InChIKeyWRXBMWNZIOVPGP-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.88
Rot. Bonds4

About 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 54446517) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID54446517
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC2COC(c3c(F)cccc3F)=N2)cc1
InChIInChI=1S/C20H21F2NO3S/c1-20(2,3)13-7-9-15(10-8-13)27(24,25)12-14-11-26-19(23-14)18-16(21)5-4-6-17(18)22/h4-10,14H,11-12H2,1-3H3
InChIKeyWRXBMWNZIOVPGP-UHFFFAOYSA-N
XLogP3.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 54446517) is 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CC(C)(C)c1ccc(S(=O)(=O)CC2COC(c3c(F)cccc3F)=N2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is WRXBMWNZIOVPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-20(2,3)13-7-9-15(10-8-13)27(24,25)12-14-11-26-19(23-14)18-16(21)5-4-6-17(18)22/h4-10,14H,11-12H2,1-3H3.
What are the key properties of 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 393.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)sulfonylmethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 54446517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).