N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide

C18H15FN4O3S — CID 130449983

IUPACN-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)NS(=O)(=O)c2nn(C)cc2-3)ccc1F
InChIInChI=1S/C18H15FN4O3S/c1-10-7-12(4-6-15(10)19)20-17(24)11-3-5-13-14-9-23(2)21-18(14)27(25,26)22-16(13)8-11/h3-9,22H,1-2H3,(H,20,24)
InChIKeyZACDWSCJVLCING-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.90
Rot. Bonds2

About N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide

N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide (PubChem CID 130449983) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide
PubChem CID130449983
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC NameN-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)NS(=O)(=O)c2nn(C)cc2-3)ccc1F
InChIInChI=1S/C18H15FN4O3S/c1-10-7-12(4-6-15(10)19)20-17(24)11-3-5-13-14-9-23(2)21-18(14)27(25,26)22-16(13)8-11/h3-9,22H,1-2H3,(H,20,24)
InChIKeyZACDWSCJVLCING-UHFFFAOYSA-N
XLogP2.90
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(ethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)indazole-4-carboxamide
CID 58138852
US10023592, Example 41
CID 118021649
4-(5-methyl-4,4-dioxo-1H-pyrazolo[4,5-c][2,1]benzothiazin-8-yl)benzamide
CID 71567007
N-(1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-yl)-4-fluorobenzamide
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CID 155780917
N-(4-fluorophenyl)-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazine-8-carboxamide
CID 71567143
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2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
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1-methyl-N-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazole-4-sulfonamide
CID 71806995
6-Dimethylsulfamoyl-pyrazolo[1,5-a]pyridine-3-carboxylic acid [2-methyl-5-(3-trifluoromethyl-phenylcarbamoyl)-phenyl]-amide
CID 16662084
1-{1-[(4-fluorophenyl)sulfonyl]-4-piperidinyl}-6-phenyl-1H-indazole-4-carboxamide
CID 24745819
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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide (CID 130449983) is N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)NS(=O)(=O)c2nn(C)cc2-3)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide?
The InChIKey is ZACDWSCJVLCING-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-10-7-12(4-6-15(10)19)20-17(24)11-3-5-13-14-9-23(2)21-18(14)27(25,26)22-16(13)8-11/h3-9,22H,1-2H3,(H,20,24).
What are the key properties of N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide?
N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-2-methyl-4,4-dioxo-5H-pyrazolo[3,4-c][2,1]benzothiazine-7-carboxamide is sourced from PubChem (CID 130449983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).