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

C21H25NO3S — CID 134907366

IUPAC(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3S/c1-17-12-14-19(15-13-17)26(23,24)21-20(25-16-22-21)11-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,12-16,20-21H,3,6-7,10-11H2,1H3/t20-,21-/m0/s1
InChIKeyMOOHYPBYXIKQGE-SFTDATJTSA-N
MW371.50 g/mol
LogP4.33
Rot. Bonds8

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

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole (PubChem CID 134907366) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole
PubChem CID134907366
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCc2ccccc2)cc1
InChIInChI=1S/C21H25NO3S/c1-17-12-14-19(15-13-17)26(23,24)21-20(25-16-22-21)11-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,12-16,20-21H,3,6-7,10-11H2,1H3/t20-,21-/m0/s1
InChIKeyMOOHYPBYXIKQGE-SFTDATJTSA-N
XLogP4.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.33
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-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole (CID 134907366) is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is MOOHYPBYXIKQGE-SFTDATJTSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-17-12-14-19(15-13-17)26(23,24)21-20(25-16-22-21)11-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,12-16,20-21H,3,6-7,10-11H2,1H3/t20-,21-/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 371.50 g/mol, XLogP of 4.33, 8 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-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134907366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).