N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide

C13H17ClN2O4S — CID 70788284

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide
SMILESO=C(CN1CCOCS1(=O)=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O4S/c14-12-3-1-11(2-4-12)5-6-15-13(17)9-16-7-8-20-10-21(16,18)19/h1-4H,5-10H2,(H,15,17)
InChIKeyGVSCGUMRQFEWNO-UHFFFAOYSA-N
MW332.81 g/mol
LogP0.62
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide

N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide (PubChem CID 70788284) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide
PubChem CID70788284
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide
SMILESO=C(CN1CCOCS1(=O)=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O4S/c14-12-3-1-11(2-4-12)5-6-15-13(17)9-16-7-8-20-10-21(16,18)19/h1-4H,5-10H2,(H,15,17)
InChIKeyGVSCGUMRQFEWNO-UHFFFAOYSA-N
XLogP0.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide (CID 70788284) is N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide is O=C(CN1CCOCS1(=O)=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide?
The InChIKey is GVSCGUMRQFEWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c14-12-3-1-11(2-4-12)5-6-15-13(17)9-16-7-8-20-10-21(16,18)19/h1-4H,5-10H2,(H,15,17).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide has a molecular weight of 332.81 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)acetamide is sourced from PubChem (CID 70788284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).