1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

C23H17FN4O3S — CID 86578425

IUPAC1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCN1c2c(C(=O)Nc3ccccc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C23H17FN4O3S/c1-27-22-20(23(29)25-16-9-3-2-4-10-16)26-28(17-11-7-8-15(24)14-17)21(22)18-12-5-6-13-19(18)32(27,30)31/h2-14H,1H3,(H,25,29)
InChIKeySPXJAOJGOHAJEJ-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.07
Rot. Bonds3

About 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (PubChem CID 86578425) has the molecular formula C23H17FN4O3S and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
PubChem CID86578425
Molecular FormulaC23H17FN4O3S
Molecular Weight448.48 g/mol
Exact Mass448.10
IUPAC Name1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCN1c2c(C(=O)Nc3ccccc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C23H17FN4O3S/c1-27-22-20(23(29)25-16-9-3-2-4-10-16)26-28(17-11-7-8-15(24)14-17)21(22)18-12-5-6-13-19(18)32(27,30)31/h2-14H,1H3,(H,25,29)
InChIKeySPXJAOJGOHAJEJ-UHFFFAOYSA-N
XLogP4.07
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (CID 86578425) is 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is CN1c2c(C(=O)Nc3ccccc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O.
What is the InChIKey of 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The InChIKey is SPXJAOJGOHAJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3S/c1-27-22-20(23(29)25-16-9-3-2-4-10-16)26-28(17-11-7-8-15(24)14-17)21(22)18-12-5-6-13-19(18)32(27,30)31/h2-14H,1H3,(H,25,29).
What are the key properties of 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is sourced from PubChem (CID 86578425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).