(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole

C22H27NO3S — CID 134907367

IUPAC(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCCc2ccccc2)cc1
InChIInChI=1S/C22H27NO3S/c1-18-13-15-20(16-14-18)27(24,25)22-21(26-17-23-22)12-8-3-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-11,13-17,21-22H,2-3,5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyWXFKFXSINVZSLW-VXKWHMMOSA-N
MW385.53 g/mol
LogP4.72
Rot. Bonds9

About (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole (PubChem CID 134907367) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole
PubChem CID134907367
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCCc2ccccc2)cc1
InChIInChI=1S/C22H27NO3S/c1-18-13-15-20(16-14-18)27(24,25)22-21(26-17-23-22)12-8-3-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-11,13-17,21-22H,2-3,5,8-9,12H2,1H3/t21-,22-/m0/s1
InChIKeyWXFKFXSINVZSLW-VXKWHMMOSA-N
XLogP4.72
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.72
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-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole (CID 134907367) is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCCc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is WXFKFXSINVZSLW-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-18-13-15-20(16-14-18)27(24,25)22-21(26-17-23-22)12-8-3-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-11,13-17,21-22H,2-3,5,8-9,12H2,1H3/t21-,22-/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 385.53 g/mol, XLogP of 4.72, 9 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-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134907367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).