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

C17H25NO3S — CID 134907434

IUPAC(4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO3S/c1-3-4-5-6-7-8-16-17(18-13-21-16)22(19,20)15-11-9-14(2)10-12-15/h9-13,16-17H,3-8H2,1-2H3/t16-,17-/m0/s1
InChIKeyQIDDLSKITYZOOG-IRXDYDNUSA-N
MW323.46 g/mol
LogP3.88
Rot. Bonds8

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

(4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (PubChem CID 134907434) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
PubChem CID134907434
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCCCCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H25NO3S/c1-3-4-5-6-7-8-16-17(18-13-21-16)22(19,20)15-11-9-14(2)10-12-15/h9-13,16-17H,3-8H2,1-2H3/t16-,17-/m0/s1
InChIKeyQIDDLSKITYZOOG-IRXDYDNUSA-N
XLogP3.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.88
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)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (CID 134907434) is (4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is CCCCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The InChIKey is QIDDLSKITYZOOG-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-4-5-6-7-8-16-17(18-13-21-16)22(19,20)15-11-9-14(2)10-12-15/h9-13,16-17H,3-8H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole has a molecular weight of 323.46 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-heptyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134907434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).