N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide

C18H21FN2O3S2 — CID 132660307

IUPACN-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
SMILESCSc1cccc(N(CC(=O)NC(C)c2ccc(F)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H21FN2O3S2/c1-13(14-7-9-15(19)10-8-14)20-18(22)12-21(26(3,23)24)16-5-4-6-17(11-16)25-2/h4-11,13H,12H2,1-3H3,(H,20,22)
InChIKeyROIBSICHUDNBEJ-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.19
Rot. Bonds7

About N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide

N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide (PubChem CID 132660307) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
PubChem CID132660307
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
SMILESCSc1cccc(N(CC(=O)NC(C)c2ccc(F)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H21FN2O3S2/c1-13(14-7-9-15(19)10-8-14)20-18(22)12-21(26(3,23)24)16-5-4-6-17(11-16)25-2/h4-11,13H,12H2,1-3H3,(H,20,22)
InChIKeyROIBSICHUDNBEJ-UHFFFAOYSA-N
XLogP3.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methylphenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132659682
N-[(2R)-3-methylbutan-2-yl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 125075731
2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133220259
2-(3-fluoro-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92677359
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 94019110
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132666389
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 43895867
N-[1-(4-methoxyphenyl)propyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide
CID 132666977
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 38014585
2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 40633950
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28633450
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43915286

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide (CID 132660307) is N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide is CSc1cccc(N(CC(=O)NC(C)c2ccc(F)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide?
The InChIKey is ROIBSICHUDNBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c1-13(14-7-9-15(19)10-8-14)20-18(22)12-21(26(3,23)24)16-5-4-6-17(11-16)25-2/h4-11,13H,12H2,1-3H3,(H,20,22).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide?
N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide has a molecular weight of 396.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-2-(3-methylsulfanyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 132660307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).