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

C19H22ClIN2O3S2 — CID 43897340

IUPACN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1Cl)c1ccc(I)cc1
InChIInChI=1S/C19H22ClIN2O3S2/c1-28(25,26)23(17-9-7-16(21)8-10-17)13-19(24)22-11-4-12-27-14-15-5-2-3-6-18(15)20/h2-3,5-10H,4,11-14H2,1H3,(H,22,24)
InChIKeyQTPQLOZSDZBPOR-UHFFFAOYSA-N
MW552.89 g/mol
LogP4.15
Rot. Bonds10

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

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 43897340) has the molecular formula C19H22ClIN2O3S2 and a molecular weight of 552.89 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
PubChem CID43897340
Molecular FormulaC19H22ClIN2O3S2
Molecular Weight552.89 g/mol
Exact Mass551.98
IUPAC NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1Cl)c1ccc(I)cc1
InChIInChI=1S/C19H22ClIN2O3S2/c1-28(25,26)23(17-9-7-16(21)8-10-17)13-19(24)22-11-4-12-27-14-15-5-2-3-6-18(15)20/h2-3,5-10H,4,11-14H2,1H3,(H,22,24)
InChIKeyQTPQLOZSDZBPOR-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

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034211
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954
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
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 30218506
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263412
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219454
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 4221931
N-[3-(2-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 30220173

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 43897340) is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1Cl)c1ccc(I)cc1.
What is the InChIKey of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The InChIKey is QTPQLOZSDZBPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClIN2O3S2/c1-28(25,26)23(17-9-7-16(21)8-10-17)13-19(24)22-11-4-12-27-14-15-5-2-3-6-18(15)20/h2-3,5-10H,4,11-14H2,1H3,(H,22,24).
What are the key properties of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide?
N-[3-[(2-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-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 43897340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).