N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C12H12F2N2O3S — CID 46870660

IUPACN-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)NCC(F)F)=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C12H12F2N2O3S/c1-16-9(12(17)15-7-11(13)14)6-8-4-2-3-5-10(8)20(16,18)19/h2-6,11H,7H2,1H3,(H,15,17)
InChIKeyCEDXNXWYKCHBRD-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.04
Rot. Bonds3

About N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 46870660) has the molecular formula C12H12F2N2O3S and a molecular weight of 302.30 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID46870660
Molecular FormulaC12H12F2N2O3S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC NameN-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)NCC(F)F)=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C12H12F2N2O3S/c1-16-9(12(17)15-7-11(13)14)6-8-4-2-3-5-10(8)20(16,18)19/h2-6,11H,7H2,1H3,(H,15,17)
InChIKeyCEDXNXWYKCHBRD-UHFFFAOYSA-N
XLogP1.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 46870660) is N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CN1C(C(=O)NCC(F)F)=Cc2ccccc2S1(=O)=O.
What is the InChIKey of N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is CEDXNXWYKCHBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S/c1-16-9(12(17)15-7-11(13)14)6-8-4-2-3-5-10(8)20(16,18)19/h2-6,11H,7H2,1H3,(H,15,17).
What are the key properties of N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 302.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 46870660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).