[2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C14H16BrNO3S — CID 2344714

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CC1
InChIInChI=1S/C14H16BrNO3S/c1-9-6-10(15)2-5-12(9)20-8-14(18)19-7-13(17)16-11-3-4-11/h2,5-6,11H,3-4,7-8H2,1H3,(H,16,17)
InChIKeyYDDDDCBUUUQKSF-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.67
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2344714) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2344714
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CC1
InChIInChI=1S/C14H16BrNO3S/c1-9-6-10(15)2-5-12(9)20-8-14(18)19-7-13(17)16-11-3-4-11/h2,5-6,11H,3-4,7-8H2,1H3,(H,16,17)
InChIKeyYDDDDCBUUUQKSF-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5006677
[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 5092679
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4983593
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2406441
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4374017
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4463105
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2390218
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4845179
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 24355040
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 34301776
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 45696045
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 4788391

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2344714) is [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is YDDDDCBUUUQKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-9-6-10(15)2-5-12(9)20-8-14(18)19-7-13(17)16-11-3-4-11/h2,5-6,11H,3-4,7-8H2,1H3,(H,16,17).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 358.26 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2344714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).