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

C17H17NO3S — CID 96536285

IUPAC(4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-15(10-8-13)22(19,20)17-16(21-12-18-17)11-14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3/t16-,17-/m0/s1
InChIKeyZVQGVSDKKAIHPA-IRXDYDNUSA-N
MW315.39 g/mol
LogP2.76
Rot. Bonds4

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

(4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (PubChem CID 96536285) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
PubChem CID96536285
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c1-13-7-9-15(10-8-13)22(19,20)17-16(21-12-18-17)11-14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3/t16-,17-/m0/s1
InChIKeyZVQGVSDKKAIHPA-IRXDYDNUSA-N
XLogP2.76
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (CID 96536285) is (4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The InChIKey is ZVQGVSDKKAIHPA-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-13-7-9-15(10-8-13)22(19,20)17-16(21-12-18-17)11-14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole has a molecular weight of 315.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 96536285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).