(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

C14H19NO3S — CID 11403281

IUPAC(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2C(C)(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-10-5-7-11(8-6-10)19(16,17)13-12(14(2,3)4)18-9-15-13/h5-9,12-13H,1-4H3/t12-,13+/m1/s1
InChIKeyFZUUHMDYZWXQJJ-OLZOCXBDSA-N
MW281.38 g/mol
LogP2.57
Rot. Bonds2

About (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole

(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (PubChem CID 11403281) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
PubChem CID11403281
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2C(C)(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-10-5-7-11(8-6-10)19(16,17)13-12(14(2,3)4)18-9-15-13/h5-9,12-13H,1-4H3/t12-,13+/m1/s1
InChIKeyFZUUHMDYZWXQJJ-OLZOCXBDSA-N
XLogP2.57
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (CID 11403281) is (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2C(C)(C)C)cc1.
What is the InChIKey of (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The InChIKey is FZUUHMDYZWXQJJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-5-7-11(8-6-10)19(16,17)13-12(14(2,3)4)18-9-15-13/h5-9,12-13H,1-4H3/t12-,13+/m1/s1.
What are the key properties of (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole has a molecular weight of 281.38 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11403281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).