N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C25H27FN2O3S2 — CID 43900454

IUPACN-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(C)cc2C)c2cccc(F)c2)cc1
InChIInChI=1S/C25H27FN2O3S2/c1-17-8-13-24(18(2)14-17)19(3)27-25(29)16-28(21-7-5-6-20(26)15-21)33(30,31)23-11-9-22(32-4)10-12-23/h5-15,19H,16H2,1-4H3,(H,27,29)
InChIKeyHACXMNGJCWJVIU-UHFFFAOYSA-N
MW486.63 g/mol
LogP5.24
Rot. Bonds8

About N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 43900454) has the molecular formula C25H27FN2O3S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID43900454
Molecular FormulaC25H27FN2O3S2
Molecular Weight486.63 g/mol
Exact Mass486.14
IUPAC NameN-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCSc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(C)cc2C)c2cccc(F)c2)cc1
InChIInChI=1S/C25H27FN2O3S2/c1-17-8-13-24(18(2)14-17)19(3)27-25(29)16-28(21-7-5-6-20(26)15-21)33(30,31)23-11-9-22(32-4)10-12-23/h5-15,19H,16H2,1-4H3,(H,27,29)
InChIKeyHACXMNGJCWJVIU-UHFFFAOYSA-N
XLogP5.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30258134
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-pentan-2-ylacetamide
CID 43899996
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 43894135
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 28631720
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30211773
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30214531
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 30263816
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43900534
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 30263009
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266187
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 92646225
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249599

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 43900454) is N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CSc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(C)cc2C)c2cccc(F)c2)cc1.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is HACXMNGJCWJVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3S2/c1-17-8-13-24(18(2)14-17)19(3)27-25(29)16-28(21-7-5-6-20(26)15-21)33(30,31)23-11-9-22(32-4)10-12-23/h5-15,19H,16H2,1-4H3,(H,27,29).
What are the key properties of N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 486.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)ethyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43900454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).