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

C16H14Cl2INOS — CID 100513186

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1cccc(I)c1
InChIInChI=1S/C16H14Cl2INOS/c17-14-5-4-11(8-15(14)18)10-22-7-6-20-16(21)12-2-1-3-13(19)9-12/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyHJNONMOQOOKKIB-UHFFFAOYSA-N
MW466.17 g/mol
LogP5.26
Rot. Bonds6

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

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide (PubChem CID 100513186) has the molecular formula C16H14Cl2INOS and a molecular weight of 466.17 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide
PubChem CID100513186
Molecular FormulaC16H14Cl2INOS
Molecular Weight466.17 g/mol
Exact Mass464.92
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1cccc(I)c1
InChIInChI=1S/C16H14Cl2INOS/c17-14-5-4-11(8-15(14)18)10-22-7-6-20-16(21)12-2-1-3-13(19)9-12/h1-5,8-9H,6-7,10H2,(H,20,21)
InChIKeyHJNONMOQOOKKIB-UHFFFAOYSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.17
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]furan-2-carboxamide
CID 126180652
N-[2-(4-chlorophenyl)ethyl]-3-iodobenzamide
CID 9217649
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]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898
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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39549294
3-iodo-N-(2-sulfanylethyl)benzamide
CID 130616001
N-[(3,4-dichlorophenyl)methyl]-3-iodo-N-methylbenzamide
CID 60628796
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide (CID 100513186) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide is O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1cccc(I)c1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide?
The InChIKey is HJNONMOQOOKKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2INOS/c17-14-5-4-11(8-15(14)18)10-22-7-6-20-16(21)12-2-1-3-13(19)9-12/h1-5,8-9H,6-7,10H2,(H,20,21).
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide has a molecular weight of 466.17 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide is sourced from PubChem (CID 100513186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).