[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

C17H16BrNO3S — CID 7903282

IUPAC[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C17H16BrNO3S/c18-14-6-8-15(9-7-14)23-12-17(21)22-11-16(20)19-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeySASPLEBPIZHRQD-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.40
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate

[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (PubChem CID 7903282) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
PubChem CID7903282
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(Br)cc1)NCc1ccccc1
InChIInChI=1S/C17H16BrNO3S/c18-14-6-8-15(9-7-14)23-12-17(21)22-11-16(20)19-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeySASPLEBPIZHRQD-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570012
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321524
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8841514
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 2486756
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132025
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 7903177
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
N-benzyl-2-[2-(benzylamino)-2-oxoethoxy]acetamide
CID 2322352
N-[[4-(2-aminoethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 62501307
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583376

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate (CID 7903282) is [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc(Br)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
The InChIKey is SASPLEBPIZHRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c18-14-6-8-15(9-7-14)23-12-17(21)22-11-16(20)19-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate?
[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate has a molecular weight of 394.29 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate is sourced from PubChem (CID 7903282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).