2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate

C15H21NO3S — CID 89008229

IUPAC2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate
SMILESCC(=O)OCCN(C(C)=O)c1ccc(CCS)c(C)c1
InChIInChI=1S/C15H21NO3S/c1-11-10-15(5-4-14(11)6-9-20)16(12(2)17)7-8-19-13(3)18/h4-5,10,20H,6-9H2,1-3H3
InChIKeyHZWIYFAIMMDHKY-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.38
Rot. Bonds6

About 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate

2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate (PubChem CID 89008229) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate
PubChem CID89008229
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate
SMILESCC(=O)OCCN(C(C)=O)c1ccc(CCS)c(C)c1
InChIInChI=1S/C15H21NO3S/c1-11-10-15(5-4-14(11)6-9-20)16(12(2)17)7-8-19-13(3)18/h4-5,10,20H,6-9H2,1-3H3
InChIKeyHZWIYFAIMMDHKY-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate
CID 66816837
[(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate
CID 87166444
N-[2-(N-acetyl-3,4-dimethylanilino)ethyl]acetamide
CID 113057862
CID 89114335
CID 89114335
[2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate
CID 70935033
2-[10-[3-(dimethylamino)propyl]anthracen-9-yl]ethyl acetate
CID 1201739
N-(4-bromo-3,5-dimethylphenyl)-N-[2-(2-methoxyethoxy)ethyl]acetamide
CID 66817387
N-[2-(N-acetyl-3,4-dimethylanilino)ethyl]-2-(4-methylphenyl)acetamide
CID 113057921
CID 163872370
CID 163872370
ethyl N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]carbamate
CID 113062992
3-(N-acetyl-4-bromo-3-methylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 113132786
N-(2-aminoethyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 28769902

Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate?
The IUPAC name of 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate (CID 89008229) is 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate.
What is the SMILES notation for 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate?
The canonical SMILES for 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate is CC(=O)OCCN(C(C)=O)c1ccc(CCS)c(C)c1.
What is the InChIKey of 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate?
The InChIKey is HZWIYFAIMMDHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11-10-15(5-4-14(11)6-9-20)16(12(2)17)7-8-19-13(3)18/h4-5,10,20H,6-9H2,1-3H3.
What are the key properties of 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate?
2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate has a molecular weight of 295.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate is sourced from PubChem (CID 89008229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).