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

C25H27FN2O3S2 — CID 30271609

IUPAC2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2cccc(F)c2)cc1
InChIInChI=1S/C25H27FN2O3S2/c1-19-6-3-7-20(16-19)8-5-15-27-25(29)18-28(22-10-4-9-21(26)17-22)33(30,31)24-13-11-23(32-2)12-14-24/h3-4,6-7,9-14,16-17H,5,8,15,18H2,1-2H3,(H,27,29)
InChIKeyLKRPIUAKWDBGDE-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.80
Rot. Bonds10

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

2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide (PubChem CID 30271609) has the molecular formula C25H27FN2O3S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
PubChem CID30271609
Molecular FormulaC25H27FN2O3S2
Molecular Weight486.63 g/mol
Exact Mass486.14
IUPAC Name2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2cccc(F)c2)cc1
InChIInChI=1S/C25H27FN2O3S2/c1-19-6-3-7-20(16-19)8-5-15-27-25(29)18-28(22-10-4-9-21(26)17-22)33(30,31)24-13-11-23(32-2)12-14-24/h3-4,6-7,9-14,16-17H,5,8,15,18H2,1-2H3,(H,27,29)
InChIKeyLKRPIUAKWDBGDE-UHFFFAOYSA-N
XLogP4.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43901288
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 30263009
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 30263816
N-[3-(3-methylphenyl)propyl]-2-[3-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]sulfonylanilino]acetamide
CID 44530184
N-(2,4-dimethylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30258134
N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30270668
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 28589449
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266187
N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43900454
N-cyclopropyl-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30265654
2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
CID 30271613
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 30266590

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide?
The IUPAC name of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide (CID 30271609) is 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide?
The InChIKey is LKRPIUAKWDBGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S2/c1-19-6-3-7-20(16-19)8-5-15-27-25(29)18-28(22-10-4-9-21(26)17-22)33(30,31)24-13-11-23(32-2)12-14-24/h3-4,6-7,9-14,16-17H,5,8,15,18H2,1-2H3,(H,27,29).
What are the key properties of 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide?
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide has a molecular weight of 486.63 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide is sourced from PubChem (CID 30271609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).