[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

C14H16BrClN2O5S — CID 55998433

IUPAC[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESO=C(COC(=O)CN1CCS(=O)(=O)CC1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H16BrClN2O5S/c15-10-1-2-12(11(16)7-10)17-13(19)9-23-14(20)8-18-3-5-24(21,22)6-4-18/h1-2,7H,3-6,8-9H2,(H,17,19)
InChIKeyWECCYEWOWPGSMM-UHFFFAOYSA-N
MW439.72 g/mol
LogP1.31
Rot. Bonds5

About [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (PubChem CID 55998433) has the molecular formula C14H16BrClN2O5S and a molecular weight of 439.72 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.

Molecular Properties

Compound Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
PubChem CID55998433
Molecular FormulaC14H16BrClN2O5S
Molecular Weight439.72 g/mol
Exact Mass437.97
IUPAC Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate
SMILESO=C(COC(=O)CN1CCS(=O)(=O)CC1)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H16BrClN2O5S/c15-10-1-2-12(11(16)7-10)17-13(19)9-23-14(20)8-18-3-5-24(21,22)6-4-18/h1-2,7H,3-6,8-9H2,(H,17,19)
InChIKeyWECCYEWOWPGSMM-UHFFFAOYSA-N
XLogP1.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.72
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate with MolForge

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6469594
2-(4-acetylpiperazin-1-yl)-N-(4-bromo-2-chlorophenyl)acetamide
CID 24564935
N-(4-amino-2-bromophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 43581094
2-[4-[2-(4-bromo-2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36894666
N-(4-bromo-2-chlorophenyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 22197692
N-(2-amino-4-chlorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 43581141
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 17258306
2-[2-(4-bromo-2-chloroanilino)-2-oxoethoxy]acetic acid
CID 60662460
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55467936
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842
N-(4-bromo-2-chlorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6469671
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
CID 17261039

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate (CID 55998433) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate.
What is the SMILES notation for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate is O=C(COC(=O)CN1CCS(=O)(=O)CC1)Nc1ccc(Br)cc1Cl.
What is the InChIKey of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
The InChIKey is WECCYEWOWPGSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O5S/c15-10-1-2-12(11(16)7-10)17-13(19)9-23-14(20)8-18-3-5-24(21,22)6-4-18/h1-2,7H,3-6,8-9H2,(H,17,19).
What are the key properties of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate?
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate has a molecular weight of 439.72 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-(1,1-dioxo-1,4-thiazinan-4-yl)acetate is sourced from PubChem (CID 55998433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).