(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole

C24H31NO3S — CID 134907499

IUPAC(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCCCCc2ccccc2)cc1
InChIInChI=1S/C24H31NO3S/c1-20-15-17-22(18-16-20)29(26,27)24-23(28-19-25-24)14-10-5-3-2-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-13,15-19,23-24H,2-5,7,10-11,14H2,1H3/t23-,24-/m0/s1
InChIKeyAEWFCRPFNNHRND-ZEQRLZLVSA-N
MW413.58 g/mol
LogP5.50
Rot. Bonds11

About (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole (PubChem CID 134907499) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole
PubChem CID134907499
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCCCCc2ccccc2)cc1
InChIInChI=1S/C24H31NO3S/c1-20-15-17-22(18-16-20)29(26,27)24-23(28-19-25-24)14-10-5-3-2-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-13,15-19,23-24H,2-5,7,10-11,14H2,1H3/t23-,24-/m0/s1
InChIKeyAEWFCRPFNNHRND-ZEQRLZLVSA-N
XLogP5.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.50
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-[2-Fluoro-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)sulfonyl-4,5-dihydro-1,3-oxazole
CID 69567969
(4R*,5R*)-5-(2-fluoro-5-trifluoromethyl-phenyl)-4-(toluene-4-sulfonyl)-4,5-dihydro-oxazole
CID 69567970
(4R*,5R*)-4-(Toluene-4-sulfonyl)-5-(3-trifluoromethyl-phenyl)-4,5-dihydro-oxazole
CID 69892648
4-(4-Methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 70027065
5-(3-Fluorophenyl)-4-[(4-methylphenyl)sulfonyl]-4,5-dihydro-1,3-oxazole
CID 118289563

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole (CID 134907499) is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCCCCc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is AEWFCRPFNNHRND-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-20-15-17-22(18-16-20)29(26,27)24-23(28-19-25-24)14-10-5-3-2-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-13,15-19,23-24H,2-5,7,10-11,14H2,1H3/t23-,24-/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 413.58 g/mol, XLogP of 5.50, 11 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-(8-phenyloctyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134907499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).