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

C20H23NO3S — CID 134907386

IUPAC(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3S/c1-16-11-13-18(14-12-16)25(22,23)20-19(24-15-21-20)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-15,19-20H,5-6,9-10H2,1H3/t19-,20-/m0/s1
InChIKeyRBMMAEWLWAIIDM-PMACEKPBSA-N
MW357.48 g/mol
LogP3.93
Rot. Bonds7

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

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole (PubChem CID 134907386) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole
PubChem CID134907386
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCc2ccccc2)cc1
InChIInChI=1S/C20H23NO3S/c1-16-11-13-18(14-12-16)25(22,23)20-19(24-15-21-20)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-15,19-20H,5-6,9-10H2,1H3/t19-,20-/m0/s1
InChIKeyRBMMAEWLWAIIDM-PMACEKPBSA-N
XLogP3.93
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole (CID 134907386) is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is RBMMAEWLWAIIDM-PMACEKPBSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-16-11-13-18(14-12-16)25(22,23)20-19(24-15-21-20)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-15,19-20H,5-6,9-10H2,1H3/t19-,20-/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 357.48 g/mol, XLogP of 3.93, 7 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-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134907386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).