[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate

C19H20BrNO3S — CID 33195214

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCc1ccc(SCCNC(=O)COC(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO3S/c1-14-2-8-17(9-3-14)25-11-10-21-18(22)13-24-19(23)12-15-4-6-16(20)7-5-15/h2-9H,10-13H2,1H3,(H,21,22)
InChIKeyBGAJZFDPBOSARG-UHFFFAOYSA-N
MW422.34 g/mol
LogP3.75
Rot. Bonds8

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 33195214) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID33195214
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESCc1ccc(SCCNC(=O)COC(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO3S/c1-14-2-8-17(9-3-14)25-11-10-21-18(22)13-24-19(23)12-15-4-6-16(20)7-5-15/h2-9H,10-13H2,1H3,(H,21,22)
InChIKeyBGAJZFDPBOSARG-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.75
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

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 7604285
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2569917
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7605261
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate
CID 9342541
2-(2-bromophenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 8957063
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 8860992
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7629041
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583503
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878689
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11909285

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 33195214) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate is Cc1ccc(SCCNC(=O)COC(=O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is BGAJZFDPBOSARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-14-2-8-17(9-3-14)25-11-10-21-18(22)13-24-19(23)12-15-4-6-16(20)7-5-15/h2-9H,10-13H2,1H3,(H,21,22).
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 422.34 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 33195214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).