N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide

C20H22Cl2N2O2S — CID 17310014

IUPACN-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O2S/c1-2-3-10-23-20(26)15-6-4-5-7-18(15)24-19(25)13-27-12-14-8-9-16(21)17(22)11-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyCGGGKORLBKVHOY-UHFFFAOYSA-N
MW425.38 g/mol
LogP5.40
Rot. Bonds9

About N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide

N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide (PubChem CID 17310014) has the molecular formula C20H22Cl2N2O2S and a molecular weight of 425.38 g/mol. Its IUPAC name is N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
PubChem CID17310014
Molecular FormulaC20H22Cl2N2O2S
Molecular Weight425.38 g/mol
Exact Mass424.08
IUPAC NameN-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O2S/c1-2-3-10-23-20(26)15-6-4-5-7-18(15)24-19(25)13-27-12-14-8-9-16(21)17(22)11-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,26)(H,24,25)
InChIKeyCGGGKORLBKVHOY-UHFFFAOYSA-N
XLogP5.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.40
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

N-benzyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide
CID 17312378
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-heptylacetamide
CID 17309862
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbenzamide
CID 2235778
methyl 3-[2-(butylcarbamoyl)anilino]-3-oxopropanoate
CID 28638069
N-(3-chloro-2-methylphenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309878
N,N'-bis[2-(butylcarbamoyl)phenyl]hexanediamide
CID 17149668
N-[2-(butylcarbamoyl)phenyl]-2,4-dichlorobenzamide
CID 17256470
4-[2-(butylcarbamoyl)anilino]-4-oxobutanoic acid
CID 17149330
N-(3-acetamidophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309885
N-(2-acetylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 8580172
N-butyl-2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzamide
CID 28578361
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735262

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide (CID 17310014) is N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide is CCCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide?
The InChIKey is CGGGKORLBKVHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2S/c1-2-3-10-23-20(26)15-6-4-5-7-18(15)24-19(25)13-27-12-14-8-9-16(21)17(22)11-14/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide?
N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide has a molecular weight of 425.38 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 17310014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).