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

C18H24BrNO3S — CID 2344706

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CCCCCC1
InChIInChI=1S/C18H24BrNO3S/c1-13-10-14(19)8-9-16(13)24-12-18(22)23-11-17(21)20-15-6-4-2-3-5-7-15/h8-10,15H,2-7,11-12H2,1H3,(H,20,21)
InChIKeyAPANQVWHCBFSJT-UHFFFAOYSA-N
MW414.37 g/mol
LogP4.23
Rot. Bonds6

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

[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2344706) has the molecular formula C18H24BrNO3S and a molecular weight of 414.37 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2344706
Molecular FormulaC18H24BrNO3S
Molecular Weight414.37 g/mol
Exact Mass413.07
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CCCCCC1
InChIInChI=1S/C18H24BrNO3S/c1-13-10-14(19)8-9-16(13)24-12-18(22)23-11-17(21)20-15-6-4-2-3-5-7-15/h8-10,15H,2-7,11-12H2,1H3,(H,20,21)
InChIKeyAPANQVWHCBFSJT-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2344714
[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-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4133130
[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-2,5-dimethylphenyl)sulfanylacetate
CID 2388103
[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

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2344706) is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is APANQVWHCBFSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO3S/c1-13-10-14(19)8-9-16(13)24-12-18(22)23-11-17(21)20-15-6-4-2-3-5-7-15/h8-10,15H,2-7,11-12H2,1H3,(H,20,21).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 414.37 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2344706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).