N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide

C18H20ClIN2O3S2 — CID 126034988

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(I)cc1
InChIInChI=1S/C18H20ClIN2O3S2/c1-27(24,25)22(17-7-5-16(20)6-8-17)12-18(23)21-9-10-26-13-14-3-2-4-15(19)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyOUGQGRLHYCMUIP-UHFFFAOYSA-N
MW538.86 g/mol
LogP3.76
Rot. Bonds9

About N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 126034988) has the molecular formula C18H20ClIN2O3S2 and a molecular weight of 538.86 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
PubChem CID126034988
Molecular FormulaC18H20ClIN2O3S2
Molecular Weight538.86 g/mol
Exact Mass537.96
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(I)cc1
InChIInChI=1S/C18H20ClIN2O3S2/c1-27(24,25)22(17-7-5-16(20)6-8-17)12-18(23)21-9-10-26-13-14-3-2-4-15(19)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyOUGQGRLHYCMUIP-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

2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51342686
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2223195
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034211
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897342
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43898643
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 2283477
2-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 126034988) is N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(I)cc1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The InChIKey is OUGQGRLHYCMUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClIN2O3S2/c1-27(24,25)22(17-7-5-16(20)6-8-17)12-18(23)21-9-10-26-13-14-3-2-4-15(19)11-14/h2-8,11H,9-10,12-13H2,1H3,(H,21,23).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
N-[2-[(3-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-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126034988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).