1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine

C15H14ClN3O2S — CID 130339729

IUPAC1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine
SMILESCC(N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C15H14ClN3O2S/c1-10(17)15-18-13-9-5-8-12(16)14(13)22(20,21)19(15)11-6-3-2-4-7-11/h2-10H,17H2,1H3
InChIKeyPQJIDONMOJDGJN-UHFFFAOYSA-N
MW335.82 g/mol
LogP2.93
Rot. Bonds2

About 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine

1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine (PubChem CID 130339729) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine.

Molecular Properties

Compound Name1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine
PubChem CID130339729
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine
SMILESCC(N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C15H14ClN3O2S/c1-10(17)15-18-13-9-5-8-12(16)14(13)22(20,21)19(15)11-6-3-2-4-7-11/h2-10H,17H2,1H3
InChIKeyPQJIDONMOJDGJN-UHFFFAOYSA-N
XLogP2.93
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine?
The IUPAC name of 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine (CID 130339729) is 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine.
What is the SMILES notation for 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine?
The canonical SMILES for 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine is CC(N)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine?
The InChIKey is PQJIDONMOJDGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-10(17)15-18-13-9-5-8-12(16)14(13)22(20,21)19(15)11-6-3-2-4-7-11/h2-10H,17H2,1H3.
What are the key properties of 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine?
1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine has a molecular weight of 335.82 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-yl)ethanamine is sourced from PubChem (CID 130339729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).