2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

C25H21ClN2O5S2 — CID 2157004

IUPAC2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O5S2/c1-2-32-20-12-10-19(11-13-20)27-22(29)16-34-25-24(28-23(33-25)17-6-4-3-5-7-17)35(30,31)21-14-8-18(26)9-15-21/h3-15H,2,16H2,1H3,(H,27,29)
InChIKeySWVHVHIECOEGQD-UHFFFAOYSA-N
MW529.04 g/mol
LogP5.96
Rot. Bonds9

About 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 2157004) has the molecular formula C25H21ClN2O5S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID2157004
Molecular FormulaC25H21ClN2O5S2
Molecular Weight529.04 g/mol
Exact Mass528.06
IUPAC Name2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O5S2/c1-2-32-20-12-10-19(11-13-20)27-22(29)16-34-25-24(28-23(33-25)17-6-4-3-5-7-17)35(30,31)21-14-8-18(26)9-15-21/h3-15H,2,16H2,1H3,(H,27,29)
InChIKeySWVHVHIECOEGQD-UHFFFAOYSA-N
XLogP5.96
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2S)-butan-2-yl]sulfanyl-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazole
CID 2157014
2-[[4-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfanyl]-N-cyclohexylacetamide
CID 2157075
2-[[5-[4-(benzenesulfonamido)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 3201394
4-(benzenesulfonyl)-5-ethylsulfanyl-2-phenyl-1,3-oxazole
CID 751371
4-(4-chlorophenyl)sulfonyl-5-ethylsulfanyl-2-(4-methylphenyl)-1,3-oxazole
CID 2157080
N-(4-chlorophenyl)-2-(6-ethoxy-4-phenylquinazolin-2-yl)sulfanylacetamide
CID 23606567
N-(4-chlorophenyl)-4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-amine
CID 18825648
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(4-ethoxyphenyl)acetamide
CID 1318540
2-(4-ethoxyphenyl)-4-(4-methylphenyl)sulfonyl-N-phenyl-1,3-oxazol-5-amine
CID 18826150
2-(4-chlorophenyl)-N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22783162
4-[4-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]morpholine
CID 18826217
1-[4-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 18826265

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 2157004) is 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is SWVHVHIECOEGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S2/c1-2-32-20-12-10-19(11-13-20)27-22(29)16-34-25-24(28-23(33-25)17-6-4-3-5-7-17)35(30,31)21-14-8-18(26)9-15-21/h3-15H,2,16H2,1H3,(H,27,29).
What are the key properties of 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 529.04 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)sulfonyl-2-phenyl-1,3-oxazol-5-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2157004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).