4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide

C37H37ClN2O4S — CID 90141578

IUPAC4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(C)(=O)=O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1
InChIInChI=1S/C37H37ClN2O4S/c1-37(2,3)31-16-12-27(13-17-31)33(22-25-8-10-28(11-9-25)36(41)39-20-21-45(4,42)43)34-24-35(44-40-34)30-7-5-6-29(23-30)26-14-18-32(38)19-15-26/h5-19,23-24,33H,20-22H2,1-4H3,(H,39,41)
InChIKeyXKGPKOOSMVLKHY-UHFFFAOYSA-N
MW641.23 g/mol
LogP8.11
Rot. Bonds10

About 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide

4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide (PubChem CID 90141578) has the molecular formula C37H37ClN2O4S and a molecular weight of 641.23 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide
PubChem CID90141578
Molecular FormulaC37H37ClN2O4S
Molecular Weight641.23 g/mol
Exact Mass640.22
IUPAC Name4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide
SMILESCC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(C)(=O)=O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1
InChIInChI=1S/C37H37ClN2O4S/c1-37(2,3)31-16-12-27(13-17-31)33(22-25-8-10-28(11-9-25)36(41)39-20-21-45(4,42)43)34-24-35(44-40-34)30-7-5-6-29(23-30)26-14-18-32(38)19-15-26/h5-19,23-24,33H,20-22H2,1-4H3,(H,39,41)
InChIKeyXKGPKOOSMVLKHY-UHFFFAOYSA-N
XLogP8.11
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.23
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide?
The IUPAC name of 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide (CID 90141578) is 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide is CC(C)(C)c1ccc(C(Cc2ccc(C(=O)NCCS(C)(=O)=O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide?
The InChIKey is XKGPKOOSMVLKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN2O4S/c1-37(2,3)31-16-12-27(13-17-31)33(22-25-8-10-28(11-9-25)36(41)39-20-21-45(4,42)43)34-24-35(44-40-34)30-7-5-6-29(23-30)26-14-18-32(38)19-15-26/h5-19,23-24,33H,20-22H2,1-4H3,(H,39,41).
What are the key properties of 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide?
4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide has a molecular weight of 641.23 g/mol, XLogP of 8.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)-2-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]-N-(2-methylsulfonylethyl)benzamide is sourced from PubChem (CID 90141578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).