N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide

C12H13BrClFN2O3S — CID 107612021

IUPACN-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
SMILESO=C(CC1CS(=O)(=O)CCN1)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H13BrClFN2O3S/c13-9-3-7(15)4-10(14)12(9)17-11(18)5-8-6-21(19,20)2-1-16-8/h3-4,8,16H,1-2,5-6H2,(H,17,18)
InChIKeyKKYAHQSAIPQZMA-UHFFFAOYSA-N
MW399.67 g/mol
LogP1.96
Rot. Bonds3

About N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide

N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide (PubChem CID 107612021) has the molecular formula C12H13BrClFN2O3S and a molecular weight of 399.67 g/mol. Its IUPAC name is N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
PubChem CID107612021
Molecular FormulaC12H13BrClFN2O3S
Molecular Weight399.67 g/mol
Exact Mass397.95
IUPAC NameN-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
SMILESO=C(CC1CS(=O)(=O)CCN1)Nc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C12H13BrClFN2O3S/c13-9-3-7(15)4-10(14)12(9)17-11(18)5-8-6-21(19,20)2-1-16-8/h3-4,8,16H,1-2,5-6H2,(H,17,18)
InChIKeyKKYAHQSAIPQZMA-UHFFFAOYSA-N
XLogP1.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80519948
N-(2,6-dibromophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 107599760
N-(2,6-dichlorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520720
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(2,4,5-trifluorophenyl)acetamide
CID 80518211
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide
CID 80518213
N-(2-chlorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80519806
N-(3-chloro-4-methylphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520493
N-(3-bromo-2-pyridinyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520883
N-(2-bromo-6-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 107611969
N-(2-bromo-6-chloro-4-fluorophenyl)-4-oxopentanamide
CID 107612048
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pyridin-4-ylacetamide
CID 80519870
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-iodophenyl)acetamide
CID 80519811

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide?
The IUPAC name of N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide (CID 107612021) is N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide.
What is the SMILES notation for N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide?
The canonical SMILES for N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide is O=C(CC1CS(=O)(=O)CCN1)Nc1c(Cl)cc(F)cc1Br.
What is the InChIKey of N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide?
The InChIKey is KKYAHQSAIPQZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFN2O3S/c13-9-3-7(15)4-10(14)12(9)17-11(18)5-8-6-21(19,20)2-1-16-8/h3-4,8,16H,1-2,5-6H2,(H,17,18).
What are the key properties of N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide?
N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide has a molecular weight of 399.67 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-chloro-4-fluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide is sourced from PubChem (CID 107612021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).