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

C18H27NO3S — CID 134907435

IUPAC(4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO3S/c1-3-4-5-6-7-8-9-17-18(19-14-22-17)23(20,21)16-12-10-15(2)11-13-16/h10-14,17-18H,3-9H2,1-2H3/t17-,18-/m0/s1
InChIKeyQHWKPMKXHQRCHE-ROUUACIJSA-N
MW337.48 g/mol
LogP4.27
Rot. Bonds9

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

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole (PubChem CID 134907435) has the molecular formula C18H27NO3S and a molecular weight of 337.48 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole
PubChem CID134907435
Molecular FormulaC18H27NO3S
Molecular Weight337.48 g/mol
Exact Mass337.17
IUPAC Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO3S/c1-3-4-5-6-7-8-9-17-18(19-14-22-17)23(20,21)16-12-10-15(2)11-13-16/h10-14,17-18H,3-9H2,1-2H3/t17-,18-/m0/s1
InChIKeyQHWKPMKXHQRCHE-ROUUACIJSA-N
XLogP4.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 54.27
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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Related Compounds

(4R,5R)-5-phenyl-4-(p-tolylsulfonyl)-4,5-dihydrooxazole
CID 15635064
(4S,5S)-5-ethyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 11821105
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 11121041
5-(4-Fluorophenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 69556799
(4R*,5R*)-5-(4-Fluoro-phenyl)-4-(toluene-4-sulfonyl)-4,5-dihydro-oxazole
CID 69556802
5-(2,4-Difluorophenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 69557303
(4R,5R)-5-(2,4-difluorophenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 69557305
5-(3-Fluorophenyl)-4-[(4-methylphenyl)sulfonyl]-4,5-dihydro-1,3-oxazole
CID 118289563
N-[(1R,2S)-1-(4-cyclopentylsulfonylphenyl)-3-fluoro-1-methoxypropan-2-yl]methanimine
CID 146926680
5-(3,4-Difluorophenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 155254803
5-Methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 13790861
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 10902690

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole (CID 134907435) is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole is CCCCCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole?
The InChIKey is QHWKPMKXHQRCHE-ROUUACIJSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-3-4-5-6-7-8-9-17-18(19-14-22-17)23(20,21)16-12-10-15(2)11-13-16/h10-14,17-18H,3-9H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydro-1,3-oxazole has a molecular weight of 337.48 g/mol, XLogP of 4.27, 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-octyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134907435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).