4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide

C22H24ClNO3S — CID 86962233

IUPAC4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C22H24ClNO3S/c23-18-6-4-17(5-7-18)21(25)8-9-22(26)24-19-3-1-2-16(14-19)15-28-20-10-12-27-13-11-20/h1-7,14,20H,8-13,15H2,(H,24,26)
InChIKeyMJNUBSULJOXYOI-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.35
Rot. Bonds8

About 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide

4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide (PubChem CID 86962233) has the molecular formula C22H24ClNO3S and a molecular weight of 417.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide
PubChem CID86962233
Molecular FormulaC22H24ClNO3S
Molecular Weight417.96 g/mol
Exact Mass417.12
IUPAC Name4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C22H24ClNO3S/c23-18-6-4-17(5-7-18)21(25)8-9-22(26)24-19-3-1-2-16(14-19)15-28-20-10-12-27-13-11-20/h1-7,14,20H,8-13,15H2,(H,24,26)
InChIKeyMJNUBSULJOXYOI-UHFFFAOYSA-N
XLogP5.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 86961557
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
4-(4-chlorophenyl)-N-(3-iodophenyl)-4-oxobutanamide
CID 26757687
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
CID 86961821
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723
3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961736
4-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]butanamide
CID 119333559
4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide
CID 86958714
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119328941

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide?
The IUPAC name of 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide (CID 86962233) is 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide is O=C(CCC(=O)c1ccc(Cl)cc1)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide?
The InChIKey is MJNUBSULJOXYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3S/c23-18-6-4-17(5-7-18)21(25)8-9-22(26)24-19-3-1-2-16(14-19)15-28-20-10-12-27-13-11-20/h1-7,14,20H,8-13,15H2,(H,24,26).
What are the key properties of 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide?
4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide has a molecular weight of 417.96 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide is sourced from PubChem (CID 86962233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).