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

C14H19NO3S — CID 134907578

IUPAC(4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-3-4-5-13-14(15-10-18-13)19(16,17)12-8-6-11(2)7-9-12/h6-10,13-14H,3-5H2,1-2H3/t13-,14-/m0/s1
InChIKeyMMIMJUJWRIGXMN-KBPBESRZSA-N
MW281.38 g/mol
LogP2.71
Rot. Bonds5

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

(4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (PubChem CID 134907578) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
PubChem CID134907578
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
SMILESCCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-3-4-5-13-14(15-10-18-13)19(16,17)12-8-6-11(2)7-9-12/h6-10,13-14H,3-5H2,1-2H3/t13-,14-/m0/s1
InChIKeyMMIMJUJWRIGXMN-KBPBESRZSA-N
XLogP2.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
Tosyloxazoline
CID 22170067
N-[1-(4-methylphenyl)sulfonylpentyl]methanimine
CID 69931930
5-Methyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 13790861
(4S,5S)-5-tert-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 11403281
(4S,5S)-5-benzyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 96536285
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(5-phenylpentyl)-4,5-dihydro-1,3-oxazole
CID 134907366
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(6-phenylhexyl)-4,5-dihydro-1,3-oxazole
CID 134907367
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(3-phenylpropyl)-4,5-dihydro-1,3-oxazole
CID 134907385
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(4-phenylbutyl)-4,5-dihydro-1,3-oxazole
CID 134907386
(4S,5S)-5-hexyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 134907433

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole (CID 134907578) is (4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is CCCC[C@@H]1OC=N[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
The InChIKey is MMIMJUJWRIGXMN-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-4-5-13-14(15-10-18-13)19(16,17)12-8-6-11(2)7-9-12/h6-10,13-14H,3-5H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole?
(4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole has a molecular weight of 281.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-butyl-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134907578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).