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

C18H20ClIN2O3S2 — CID 126034211

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(I)cc1
InChIInChI=1S/C18H20ClIN2O3S2/c1-27(24,25)22(16-8-6-15(20)7-9-16)12-18(23)21-10-11-26-13-14-4-2-3-5-17(14)19/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyRJJSJBAXHUUUOS-UHFFFAOYSA-N
MW538.86 g/mol
LogP3.76
Rot. Bonds9

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

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 126034211) has the molecular formula C18H20ClIN2O3S2 and a molecular weight of 538.86 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
PubChem CID126034211
Molecular FormulaC18H20ClIN2O3S2
Molecular Weight538.86 g/mol
Exact Mass537.96
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(I)cc1
InChIInChI=1S/C18H20ClIN2O3S2/c1-27(24,25)22(16-8-6-15(20)7-9-16)12-18(23)21-10-11-26-13-14-4-2-3-5-17(14)19/h2-9H,10-13H2,1H3,(H,21,23)
InChIKeyRJJSJBAXHUUUOS-UHFFFAOYSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.86
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263412
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 4221931
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034988
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 51342568
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21367262
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897342
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43896104
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 51344983
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343423

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 126034211) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(I)cc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The InChIKey is RJJSJBAXHUUUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClIN2O3S2/c1-27(24,25)22(16-8-6-15(20)7-9-16)12-18(23)21-10-11-26-13-14-4-2-3-5-17(14)19/h2-9H,10-13H2,1H3,(H,21,23).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide has a molecular weight of 538.86 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126034211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).