2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C24H25FN2O3S3 — CID 30263009

IUPAC2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(C)cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C24H25FN2O3S3/c1-18-6-8-22(9-7-18)32-15-14-26-24(28)17-27(20-5-3-4-19(25)16-20)33(29,30)23-12-10-21(31-2)11-13-23/h3-13,16H,14-15,17H2,1-2H3,(H,26,28)
InChIKeyWXZYPHVCMXSUSU-UHFFFAOYSA-N
MW504.67 g/mol
LogP4.96
Rot. Bonds10

About 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 30263009) has the molecular formula C24H25FN2O3S3 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID30263009
Molecular FormulaC24H25FN2O3S3
Molecular Weight504.67 g/mol
Exact Mass504.10
IUPAC Name2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(C)cc2)c2cccc(F)c2)cc1
InChIInChI=1S/C24H25FN2O3S3/c1-18-6-8-22(9-7-18)32-15-14-26-24(28)17-27(20-5-3-4-19(25)16-20)33(29,30)23-12-10-21(31-2)11-13-23/h3-13,16H,14-15,17H2,1-2H3,(H,26,28)
InChIKeyWXZYPHVCMXSUSU-UHFFFAOYSA-N
XLogP4.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.96
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-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 30263816
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2896407
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
CID 30271609
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344104
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylsulfanylethyl)acetamide
CID 51344306
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 30266590
N-(2,4-dimethylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30258134
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266187
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30213817
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51343725

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 30263009) is 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(C)cc2)c2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is WXZYPHVCMXSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3S3/c1-18-6-8-22(9-7-18)32-15-14-26-24(28)17-27(20-5-3-4-19(25)16-20)33(29,30)23-12-10-21(31-2)11-13-23/h3-13,16H,14-15,17H2,1-2H3,(H,26,28).
What are the key properties of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 504.67 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 30263009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).