6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine

C13H11ClN4O2S — CID 70237296

IUPAC6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccc(Cl)cc2N1)c1cccnc1
InChIInChI=1S/C13H11ClN4O2S/c1-18(10-3-2-6-15-8-10)13-16-11-7-9(14)4-5-12(11)21(19,20)17-13/h2-8H,1H3,(H,16,17)
InChIKeyLXUALHFSMADYDE-UHFFFAOYSA-N
MW322.78 g/mol
LogP2.34
Rot. Bonds1

About 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine

6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine (PubChem CID 70237296) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
PubChem CID70237296
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
SMILESCN(C1=NS(=O)(=O)c2ccc(Cl)cc2N1)c1cccnc1
InChIInChI=1S/C13H11ClN4O2S/c1-18(10-3-2-6-15-8-10)13-16-11-7-9(14)4-5-12(11)21(19,20)17-13/h2-8H,1H3,(H,16,17)
InChIKeyLXUALHFSMADYDE-UHFFFAOYSA-N
XLogP2.34
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
The IUPAC name of 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine (CID 70237296) is 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine.
What is the SMILES notation for 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
The canonical SMILES for 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine is CN(C1=NS(=O)(=O)c2ccc(Cl)cc2N1)c1cccnc1.
What is the InChIKey of 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
The InChIKey is LXUALHFSMADYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-18(10-3-2-6-15-8-10)13-16-11-7-9(14)4-5-12(11)21(19,20)17-13/h2-8H,1H3,(H,16,17).
What are the key properties of 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine has a molecular weight of 322.78 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine is sourced from PubChem (CID 70237296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).