2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide

C23H22BrFN2O4S2 — CID 4087670

IUPAC2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1
InChIInChI=1S/C23H22BrFN2O4S2/c24-16-8-12-19(13-9-16)33(29,30)22-23(31-21(27-22)15-6-10-17(25)11-7-15)32-14-20(28)26-18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H,26,28)
InChIKeyUXHVDMZBUNCDBN-UHFFFAOYSA-N
MW553.48 g/mol
LogP5.62
Rot. Bonds7

About 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide

2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 4087670) has the molecular formula C23H22BrFN2O4S2 and a molecular weight of 553.48 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID4087670
Molecular FormulaC23H22BrFN2O4S2
Molecular Weight553.48 g/mol
Exact Mass552.02
IUPAC Name2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1
InChIInChI=1S/C23H22BrFN2O4S2/c24-16-8-12-19(13-9-16)33(29,30)22-23(31-21(27-22)15-6-10-17(25)11-7-15)32-14-20(28)26-18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H,26,28)
InChIKeyUXHVDMZBUNCDBN-UHFFFAOYSA-N
XLogP5.62
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide
CID 2157075
2-[[4-(benzenesulfonyl)-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2068269
2-[[4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl]-1-phenylethanone
CID 2157069
4-(4-bromophenyl)sulfonyl-2-(4-chlorophenyl)-N-cyclohexyl-1,3-oxazol-5-amine
CID 4704846
2-[[4-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)-1,3-oxazol-5-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2068282
4-(4-bromophenyl)sulfonyl-N-cyclohexyl-2-(4-methoxyphenyl)-1,3-oxazol-5-amine
CID 18827163
N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4804307
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 112775013
N-cyclohexyl-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1152807
2-[[4-(benzenesulfonyl)-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4605621
5-butan-2-ylsulfanyl-4-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazole
CID 18553442
N-cyclohexyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51364986

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide (CID 4087670) is 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide is O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1.
What is the InChIKey of 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is UXHVDMZBUNCDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN2O4S2/c24-16-8-12-19(13-9-16)33(29,30)22-23(31-21(27-22)15-6-10-17(25)11-7-15)32-14-20(28)26-18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H,26,28).
What are the key properties of 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 553.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)sulfonyl-2-(4-fluorophenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 4087670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).