N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide

C22H18ClNO2S — CID 132932637

IUPACN-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide
SMILESO=C(NC(SCc1ccccc1)C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H18ClNO2S/c23-19-13-11-17(12-14-19)20(25)22(27-15-16-7-3-1-4-8-16)24-21(26)18-9-5-2-6-10-18/h1-14,22H,15H2,(H,24,26)
InChIKeyJJCCRJWPZYKBBZ-UHFFFAOYSA-N
MW395.91 g/mol
LogP5.21
Rot. Bonds7

About N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide

N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide (PubChem CID 132932637) has the molecular formula C22H18ClNO2S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide
PubChem CID132932637
Molecular FormulaC22H18ClNO2S
Molecular Weight395.91 g/mol
Exact Mass395.07
IUPAC NameN-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide
SMILESO=C(NC(SCc1ccccc1)C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H18ClNO2S/c23-19-13-11-17(12-14-19)20(25)22(27-15-16-7-3-1-4-8-16)24-21(26)18-9-5-2-6-10-18/h1-14,22H,15H2,(H,24,26)
InChIKeyJJCCRJWPZYKBBZ-UHFFFAOYSA-N
XLogP5.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-benzylsulfanyl-2-oxo-2-phenylethyl)acetamide
CID 71832889
4-chloro-N-(1-chloro-2-oxo-2-phenylethyl)benzamide
CID 15497672
2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
CID 114790780
N-[(1R)-2-oxo-2-phenyl-1-phenylsulfanylethyl]benzamide
CID 41097239
N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide
CID 45142514
phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
4-chloro-N-[(1R)-1-(2-fluoroanilino)-2-oxo-2-phenylethyl]benzamide
CID 978938
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 46763987
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723

Frequently Asked Questions

What is the IUPAC name of N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide?
The IUPAC name of N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide (CID 132932637) is N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide.
What is the SMILES notation for N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide?
The canonical SMILES for N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide is O=C(NC(SCc1ccccc1)C(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide?
The InChIKey is JJCCRJWPZYKBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2S/c23-19-13-11-17(12-14-19)20(25)22(27-15-16-7-3-1-4-8-16)24-21(26)18-9-5-2-6-10-18/h1-14,22H,15H2,(H,24,26).
What are the key properties of N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide?
N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide has a molecular weight of 395.91 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 132932637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).