4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide

C17H16Cl2N2O2S — CID 8798553

IUPAC4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CCSCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N2O2S/c18-14-6-1-11(9-15(14)19)10-24-8-7-16(22)21-13-4-2-12(3-5-13)17(20)23/h1-6,9H,7-8,10H2,(H2,20,23)(H,21,22)
InChIKeyKLHMXRVWPSNXEY-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.35
Rot. Bonds7

About 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide

4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide (PubChem CID 8798553) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide.

Molecular Properties

Compound Name4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide
PubChem CID8798553
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC Name4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CCSCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2N2O2S/c18-14-6-1-11(9-15(14)19)10-24-8-7-16(22)21-13-4-2-12(3-5-13)17(20)23/h1-6,9H,7-8,10H2,(H2,20,23)(H,21,22)
InChIKeyKLHMXRVWPSNXEY-UHFFFAOYSA-N
XLogP4.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8799163
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8798737
4-[(3,4-dichloroanilino)methyl]benzamide
CID 28577960
N-(3-acetamidophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309885
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 7724845
N-(3-chloro-4-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 2798260
N-(4-carbamoylphenyl)-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 38105132
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-phenylpropyl)propanamide
CID 8799270
4-[[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]acetyl]amino]benzamide
CID 8970028
4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide
CID 18416526
3-[(2,6-dichlorophenyl)methylsulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 34502642
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8798879

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide?
The IUPAC name of 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide (CID 8798553) is 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide.
What is the SMILES notation for 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide?
The canonical SMILES for 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide is NC(=O)c1ccc(NC(=O)CCSCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide?
The InChIKey is KLHMXRVWPSNXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2S/c18-14-6-1-11(9-15(14)19)10-24-8-7-16(22)21-13-4-2-12(3-5-13)17(20)23/h1-6,9H,7-8,10H2,(H2,20,23)(H,21,22).
What are the key properties of 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide?
4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide has a molecular weight of 383.30 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-dichlorophenyl)methylsulfanyl]propanoylamino]benzamide is sourced from PubChem (CID 8798553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).