N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

C25H20F3N5O5S2 — CID 86578835

IUPACN-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(C(F)(F)F)c3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H20F3N5O5S2/c1-32-23-21(24(34)29-16-10-12-17(13-11-16)31-39(2,35)36)30-33(18-7-5-6-15(14-18)25(26,27)28)22(23)19-8-3-4-9-20(19)40(32,37)38/h3-14,31H,1-2H3,(H,29,34)
InChIKeyLOBSIZRWDBMTBN-UHFFFAOYSA-N
MW591.59 g/mol
LogP4.32
Rot. Bonds5

About N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (PubChem CID 86578835) has the molecular formula C25H20F3N5O5S2 and a molecular weight of 591.59 g/mol. Its IUPAC name is N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
PubChem CID86578835
Molecular FormulaC25H20F3N5O5S2
Molecular Weight591.59 g/mol
Exact Mass591.09
IUPAC NameN-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(C(F)(F)F)c3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C25H20F3N5O5S2/c1-32-23-21(24(34)29-16-10-12-17(13-11-16)31-39(2,35)36)30-33(18-7-5-6-15(14-18)25(26,27)28)22(23)19-8-3-4-9-20(19)40(32,37)38/h3-14,31H,1-2H3,(H,29,34)
InChIKeyLOBSIZRWDBMTBN-UHFFFAOYSA-N
XLogP4.32
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The IUPAC name of N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (CID 86578835) is N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.
What is the SMILES notation for N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The canonical SMILES for N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(C(F)(F)F)c3)c2-c2ccccc2S1(=O)=O.
What is the InChIKey of N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The InChIKey is LOBSIZRWDBMTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O5S2/c1-32-23-21(24(34)29-16-10-12-17(13-11-16)31-39(2,35)36)30-33(18-7-5-6-15(14-18)25(26,27)28)22(23)19-8-3-4-9-20(19)40(32,37)38/h3-14,31H,1-2H3,(H,29,34).
What are the key properties of N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide has a molecular weight of 591.59 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is sourced from PubChem (CID 86578835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).