2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide

C17H15IN2O4S2 — CID 23903330

IUPAC2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(I)cc3)nc2c1
InChIInChI=1S/C17H15IN2O4S2/c1-2-26(22,23)13-7-8-15-14(9-13)20-17(24-15)25-10-16(21)19-12-5-3-11(18)4-6-12/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyWBHCQZAFEGAILQ-UHFFFAOYSA-N
MW502.36 g/mol
LogP3.96
Rot. Bonds6

About 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 23903330) has the molecular formula C17H15IN2O4S2 and a molecular weight of 502.36 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide
PubChem CID23903330
Molecular FormulaC17H15IN2O4S2
Molecular Weight502.36 g/mol
Exact Mass501.95
IUPAC Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(I)cc3)nc2c1
InChIInChI=1S/C17H15IN2O4S2/c1-2-26(22,23)13-7-8-15-14(9-13)20-17(24-15)25-10-16(21)19-12-5-3-11(18)4-6-12/h3-9H,2,10H2,1H3,(H,19,21)
InChIKeyWBHCQZAFEGAILQ-UHFFFAOYSA-N
XLogP3.96
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23799713
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 23932573
ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2378985
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 23799347
N-(4-bromo-3-methylphenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23737397
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 23797203
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23855615
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2352833
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide (CID 23903330) is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide is CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(I)cc3)nc2c1.
What is the InChIKey of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
The InChIKey is WBHCQZAFEGAILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O4S2/c1-2-26(22,23)13-7-8-15-14(9-13)20-17(24-15)25-10-16(21)19-12-5-3-11(18)4-6-12/h3-9H,2,10H2,1H3,(H,19,21).
What are the key properties of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide?
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 502.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 23903330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).