N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide

C17H17ClINOS — CID 100523818

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)c(I)c1
InChIInChI=1S/C17H17ClINOS/c1-12-2-7-15(16(19)10-12)17(21)20-8-9-22-11-13-3-5-14(18)6-4-13/h2-7,10H,8-9,11H2,1H3,(H,20,21)
InChIKeyQCVXICOFSRRGHD-UHFFFAOYSA-N
MW445.75 g/mol
LogP4.92
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide (PubChem CID 100523818) has the molecular formula C17H17ClINOS and a molecular weight of 445.75 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide
PubChem CID100523818
Molecular FormulaC17H17ClINOS
Molecular Weight445.75 g/mol
Exact Mass444.98
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)c(I)c1
InChIInChI=1S/C17H17ClINOS/c1-12-2-7-15(16(19)10-12)17(21)20-8-9-22-11-13-3-5-14(18)6-4-13/h2-7,10H,8-9,11H2,1H3,(H,20,21)
InChIKeyQCVXICOFSRRGHD-UHFFFAOYSA-N
XLogP4.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.75
LogP ≤ 54.92
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

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
N-[2-(4-chlorophenoxy)ethyl]-2-iodo-4-methylbenzamide
CID 100527523
2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 27990967
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2,6-difluorobenzamide
CID 2741881
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2,4-dimethylbenzamide
CID 100601656
3-(4-chlorophenyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100588605
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 126412821
N-(2-cyclopentylsulfanylethyl)-2-iodo-4-methylbenzamide
CID 100528576
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 2284206
2-iodo-4-methyl-N-(2-phenylethyl)benzamide
CID 100523119
N-butyl-4-chloro-2-iodobenzamide
CID 172647444

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide (CID 100523818) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide is Cc1ccc(C(=O)NCCSCc2ccc(Cl)cc2)c(I)c1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide?
The InChIKey is QCVXICOFSRRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClINOS/c1-12-2-7-15(16(19)10-12)17(21)20-8-9-22-11-13-3-5-14(18)6-4-13/h2-7,10H,8-9,11H2,1H3,(H,20,21).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide has a molecular weight of 445.75 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide is sourced from PubChem (CID 100523818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).