(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole

C18H19NO3S — CID 11121041

IUPAC(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-14-7-10-16(11-8-14)23(20,21)18-17(22-13-19-18)12-9-15-5-3-2-4-6-15/h2-8,10-11,13,17-18H,9,12H2,1H3/t17-,18-/m0/s1
InChIKeyOKIQVAINCJUSMD-ROUUACIJSA-N
MW329.42 g/mol
LogP3.15
Rot. Bonds5

About (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 11121041) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
PubChem CID11121041
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCc2ccccc2)cc1
InChIInChI=1S/C18H19NO3S/c1-14-7-10-16(11-8-14)23(20,21)18-17(22-13-19-18)12-9-15-5-3-2-4-6-15/h2-8,10-11,13,17-18H,9,12H2,1H3/t17-,18-/m0/s1
InChIKeyOKIQVAINCJUSMD-ROUUACIJSA-N
XLogP3.15
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole (CID 11121041) is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is OKIQVAINCJUSMD-ROUUACIJSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-7-10-16(11-8-14)23(20,21)18-17(22-13-19-18)12-9-15-5-3-2-4-6-15/h2-8,10-11,13,17-18H,9,12H2,1H3/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 329.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11121041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).