[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate

C17H16BrNO4S — CID 7801556

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H16BrNO4S/c1-2-24(22)15-10-6-3-7-12(15)17(21)23-11-16(20)19-14-9-5-4-8-13(14)18/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyDNNYHOYQGLTNCD-UHFFFAOYSA-N
MW410.29 g/mol
LogP3.37
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate

[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate (PubChem CID 7801556) has the molecular formula C17H16BrNO4S and a molecular weight of 410.29 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
PubChem CID7801556
Molecular FormulaC17H16BrNO4S
Molecular Weight410.29 g/mol
Exact Mass409.00
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C17H16BrNO4S/c1-2-24(22)15-10-6-3-7-12(15)17(21)23-11-16(20)19-14-9-5-4-8-13(14)18/h3-10H,2,11H2,1H3,(H,19,20)
InChIKeyDNNYHOYQGLTNCD-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11908108
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55490539
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916212
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916256
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801501
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916269
[2-(3-chloroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916172
[2-(4-butylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11924924
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 18194187
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924991
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924968

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate (CID 7801556) is [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The InChIKey is DNNYHOYQGLTNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4S/c1-2-24(22)15-10-6-3-7-12(15)17(21)23-11-16(20)19-14-9-5-4-8-13(14)18/h3-10H,2,11H2,1H3,(H,19,20).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
[2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate has a molecular weight of 410.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 7801556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).