7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine

C14H13ClN4O2S — CID 70238700

IUPAC7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
SMILESCCN(C1=NS(=O)(=O)c2cc(Cl)ccc2N1)c1ccncc1
InChIInChI=1S/C14H13ClN4O2S/c1-2-19(11-5-7-16-8-6-11)14-17-12-4-3-10(15)9-13(12)22(20,21)18-14/h3-9H,2H2,1H3,(H,17,18)
InChIKeyAUJYUXLIOHEMHT-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.73
Rot. Bonds2

About 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine

7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine (PubChem CID 70238700) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine.

Molecular Properties

Compound Name7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
PubChem CID70238700
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
SMILESCCN(C1=NS(=O)(=O)c2cc(Cl)ccc2N1)c1ccncc1
InChIInChI=1S/C14H13ClN4O2S/c1-2-19(11-5-7-16-8-6-11)14-17-12-4-3-10(15)9-13(12)22(20,21)18-14/h3-9H,2H2,1H3,(H,17,18)
InChIKeyAUJYUXLIOHEMHT-UHFFFAOYSA-N
XLogP2.73
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
The IUPAC name of 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine (CID 70238700) is 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine.
What is the SMILES notation for 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
The canonical SMILES for 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine is CCN(C1=NS(=O)(=O)c2cc(Cl)ccc2N1)c1ccncc1.
What is the InChIKey of 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
The InChIKey is AUJYUXLIOHEMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-2-19(11-5-7-16-8-6-11)14-17-12-4-3-10(15)9-13(12)22(20,21)18-14/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine has a molecular weight of 336.80 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-ethyl-1,1-dioxo-N-pyridin-4-yl-4H-1λ6,2,4-benzothiadiazin-3-amine is sourced from PubChem (CID 70238700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).