4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C13H13ClN2O3S — CID 46870465

IUPAC4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)NC2CC2)=C(Cl)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H13ClN2O3S/c1-16-12(13(17)15-8-6-7-8)11(14)9-4-2-3-5-10(9)20(16,18)19/h2-5,8H,6-7H2,1H3,(H,15,17)
InChIKeyGUPOVMAPIAYVNR-UHFFFAOYSA-N
MW312.78 g/mol
LogP1.51
Rot. Bonds2

About 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 46870465) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID46870465
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)NC2CC2)=C(Cl)c2ccccc2S1(=O)=O
InChIInChI=1S/C13H13ClN2O3S/c1-16-12(13(17)15-8-6-7-8)11(14)9-4-2-3-5-10(9)20(16,18)19/h2-5,8H,6-7H2,1H3,(H,15,17)
InChIKeyGUPOVMAPIAYVNR-UHFFFAOYSA-N
XLogP1.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 46870465) is 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CN1C(C(=O)NC2CC2)=C(Cl)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is GUPOVMAPIAYVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-16-12(13(17)15-8-6-7-8)11(14)9-4-2-3-5-10(9)20(16,18)19/h2-5,8H,6-7H2,1H3,(H,15,17).
What are the key properties of 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 312.78 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 46870465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).