4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide

C16H14BrCl2NOS — CID 2286732

IUPAC4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrCl2NOS/c17-13-4-2-12(3-5-13)16(21)20-7-8-22-10-11-1-6-14(18)15(19)9-11/h1-6,9H,7-8,10H2,(H,20,21)
InChIKeyFKQUBSJIHGLMOF-UHFFFAOYSA-N
MW419.17 g/mol
LogP5.42
Rot. Bonds6

About 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide

4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 2286732) has the molecular formula C16H14BrCl2NOS and a molecular weight of 419.17 g/mol. Its IUPAC name is 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID2286732
Molecular FormulaC16H14BrCl2NOS
Molecular Weight419.17 g/mol
Exact Mass416.94
IUPAC Name4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrCl2NOS/c17-13-4-2-12(3-5-13)16(21)20-7-8-22-10-11-1-6-14(18)15(19)9-11/h1-6,9H,7-8,10H2,(H,20,21)
InChIKeyFKQUBSJIHGLMOF-UHFFFAOYSA-N
XLogP5.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.17
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414923
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 43922691
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide
CID 100513186
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide
CID 126180652
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 30379302
4-[benzyl(methylsulfonyl)amino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 28589608
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39549294
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103842048

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide (CID 2286732) is 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide is O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is FKQUBSJIHGLMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2NOS/c17-13-4-2-12(3-5-13)16(21)20-7-8-22-10-11-1-6-14(18)15(19)9-11/h1-6,9H,7-8,10H2,(H,20,21).
What are the key properties of 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide?
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 419.17 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 2286732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).