(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole

C23H29NO3S — CID 134907498

IUPAC(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCCCc2ccccc2)cc1
InChIInChI=1S/C23H29NO3S/c1-19-14-16-21(17-15-19)28(25,26)23-22(27-18-24-23)13-9-4-2-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,14-18,22-23H,2-4,6,9-10,13H2,1H3/t22-,23-/m0/s1
InChIKeyJITBTBFJFDKZBV-GOTSBHOMSA-N
MW399.56 g/mol
LogP5.11
Rot. Bonds10

About (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole

(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole (PubChem CID 134907498) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole
PubChem CID134907498
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCCCc2ccccc2)cc1
InChIInChI=1S/C23H29NO3S/c1-19-14-16-21(17-15-19)28(25,26)23-22(27-18-24-23)13-9-4-2-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,14-18,22-23H,2-4,6,9-10,13H2,1H3/t22-,23-/m0/s1
InChIKeyJITBTBFJFDKZBV-GOTSBHOMSA-N
XLogP5.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.11
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-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole (CID 134907498) is (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)[C@@H]2N=CO[C@H]2CCCCCCCc2ccccc2)cc1.
What is the InChIKey of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is JITBTBFJFDKZBV-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-19-14-16-21(17-15-19)28(25,26)23-22(27-18-24-23)13-9-4-2-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,14-18,22-23H,2-4,6,9-10,13H2,1H3/t22-,23-/m0/s1.
What are the key properties of (4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole?
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 399.56 g/mol, XLogP of 5.11, 10 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-(7-phenylheptyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134907498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).