N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide

C23H20ClNO2S — CID 41085814

IUPACN-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H20ClNO2S/c24-18-13-14-21(20(16-18)23(27)17-8-3-1-4-9-17)25-22(26)12-7-15-28-19-10-5-2-6-11-19/h1-6,8-11,13-14,16H,7,12,15H2,(H,25,26)
InChIKeyVDQWVBDDTKPFCJ-UHFFFAOYSA-N
MW409.94 g/mol
LogP6.08
Rot. Bonds8

About N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide

N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide (PubChem CID 41085814) has the molecular formula C23H20ClNO2S and a molecular weight of 409.94 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide
PubChem CID41085814
Molecular FormulaC23H20ClNO2S
Molecular Weight409.94 g/mol
Exact Mass409.09
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C23H20ClNO2S/c24-18-13-14-21(20(16-18)23(27)17-8-3-1-4-9-17)25-22(26)12-7-15-28-19-10-5-2-6-11-19/h1-6,8-11,13-14,16H,7,12,15H2,(H,25,26)
InChIKeyVDQWVBDDTKPFCJ-UHFFFAOYSA-N
XLogP6.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-4-phenoxybutanamide
CID 19172248
N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 28546369
N-(2-benzoyl-4-methylphenyl)-4-(4-fluorophenyl)sulfanylbutanamide
CID 41086955
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
N-(2-benzoyl-4-chlorophenyl)-4-(4-chloro-3-methylphenoxy)butanamide
CID 19191287
N-(2-benzoyl-4-chlorophenyl)-4-ethylsulfanylbenzamide
CID 41044373
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]-diethylazanium
CID 5113102
2-(benzenesulfonyl)-N-(2-benzoyl-4-chlorophenyl)acetamide
CID 4653730
4-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)butanamide
CID 2088465
N-(2-benzoyl-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 3544695
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782592
N-(5-chloro-2-morpholin-4-ylphenyl)-4-phenylsulfanylbutanamide
CID 4963910

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide (CID 41085814) is N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide is O=C(CCCSc1ccccc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide?
The InChIKey is VDQWVBDDTKPFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO2S/c24-18-13-14-21(20(16-18)23(27)17-8-3-1-4-9-17)25-22(26)12-7-15-28-19-10-5-2-6-11-19/h1-6,8-11,13-14,16H,7,12,15H2,(H,25,26).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide?
N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide has a molecular weight of 409.94 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 41085814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).