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

C19H22ClIN2O3S2 — CID 43897342

IUPACN-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccc(Cl)cc1)c1ccc(I)cc1
InChIInChI=1S/C19H22ClIN2O3S2/c1-28(25,26)23(18-9-7-17(21)8-10-18)13-19(24)22-11-2-12-27-14-15-3-5-16(20)6-4-15/h3-10H,2,11-14H2,1H3,(H,22,24)
InChIKeyYPNLMDBILGPXJF-UHFFFAOYSA-N
MW552.89 g/mol
LogP4.15
Rot. Bonds10

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

N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 43897342) has the molecular formula C19H22ClIN2O3S2 and a molecular weight of 552.89 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
PubChem CID43897342
Molecular FormulaC19H22ClIN2O3S2
Molecular Weight552.89 g/mol
Exact Mass551.98
IUPAC NameN-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccc(Cl)cc1)c1ccc(I)cc1
InChIInChI=1S/C19H22ClIN2O3S2/c1-28(25,26)23(18-9-7-17(21)8-10-18)13-19(24)22-11-2-12-27-14-15-3-5-16(20)6-4-15/h3-10H,2,11-14H2,1H3,(H,22,24)
InChIKeyYPNLMDBILGPXJF-UHFFFAOYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.89
LogP ≤ 54.15
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-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
4-[[2-[3-[(4-chlorophenyl)methylsulfanyl]propylamino]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzamide
CID 30301308
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034988
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 43897342) is N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccc(Cl)cc1)c1ccc(I)cc1.
What is the InChIKey of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The InChIKey is YPNLMDBILGPXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClIN2O3S2/c1-28(25,26)23(18-9-7-17(21)8-10-18)13-19(24)22-11-2-12-27-14-15-3-5-16(20)6-4-15/h3-10H,2,11-14H2,1H3,(H,22,24).
What are the key properties of N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide has a molecular weight of 552.89 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 43897342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).