2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

C26H28F2N2O4S2 — CID 43898977

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28F2N2O4S2/c1-2-34-24-12-14-25(15-13-24)36(32,33)30(23-10-8-22(28)9-11-23)18-26(31)29-16-3-17-35-19-20-4-6-21(27)7-5-20/h4-15H,2-3,16-19H2,1H3,(H,29,31)
InChIKeyDBSYODBBIRWWSR-UHFFFAOYSA-N
MW534.65 g/mol
LogP5.00
Rot. Bonds13

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43898977) has the molecular formula C26H28F2N2O4S2 and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID43898977
Molecular FormulaC26H28F2N2O4S2
Molecular Weight534.65 g/mol
Exact Mass534.15
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H28F2N2O4S2/c1-2-34-24-12-14-25(15-13-24)36(32,33)30(23-10-8-22(28)9-11-23)18-26(31)29-16-3-17-35-19-20-4-6-21(27)7-5-20/h4-15H,2-3,16-19H2,1H3,(H,29,31)
InChIKeyDBSYODBBIRWWSR-UHFFFAOYSA-N
XLogP5.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30220425
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30249470
N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897203
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30249385
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30249448
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897443
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898160
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126416394
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyethyl)acetamide
CID 3909572
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-(2-methoxyethyl)acetamide
CID 3380289
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43897828
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 126412122

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 43898977) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is DBSYODBBIRWWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4S2/c1-2-34-24-12-14-25(15-13-24)36(32,33)30(23-10-8-22(28)9-11-23)18-26(31)29-16-3-17-35-19-20-4-6-21(27)7-5-20/h4-15H,2-3,16-19H2,1H3,(H,29,31).
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 534.65 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43898977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).