1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

C24H20BrN5O5S2 — CID 86578578

IUPAC1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(Br)c3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C24H20BrN5O5S2/c1-29-23-21(24(31)26-16-10-12-17(13-11-16)28-36(2,32)33)27-30(18-7-5-6-15(25)14-18)22(23)19-8-3-4-9-20(19)37(29,34)35/h3-14,28H,1-2H3,(H,26,31)
InChIKeyDRJRTMHXWKICNV-UHFFFAOYSA-N
MW602.49 g/mol
LogP4.06
Rot. Bonds5

About 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (PubChem CID 86578578) has the molecular formula C24H20BrN5O5S2 and a molecular weight of 602.49 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
PubChem CID86578578
Molecular FormulaC24H20BrN5O5S2
Molecular Weight602.49 g/mol
Exact Mass601.01
IUPAC Name1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(Br)c3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C24H20BrN5O5S2/c1-29-23-21(24(31)26-16-10-12-17(13-11-16)28-36(2,32)33)27-30(18-7-5-6-15(25)14-18)22(23)19-8-3-4-9-20(19)37(29,34)35/h3-14,28H,1-2H3,(H,26,31)
InChIKeyDRJRTMHXWKICNV-UHFFFAOYSA-N
XLogP4.06
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-fluorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 71600240
1-(2-fluorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 71600241
1-(4-fluorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 71600242
1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 71600391
N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide
CID 71716955
N-(3-bromophenyl)-2-(3,4-dimethyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetamide
CID 76316212
1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenyl-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578425
1-(3-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578575
1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578576
1-(2-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578577
1-(4-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578630
N-[4-(methanesulfonamido)phenyl]-4-methyl-1-(m-tolyl)-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578682

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (CID 86578578) is 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3cccc(Br)c3)c2-c2ccccc2S1(=O)=O.
What is the InChIKey of 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The InChIKey is DRJRTMHXWKICNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O5S2/c1-29-23-21(24(31)26-16-10-12-17(13-11-16)28-36(2,32)33)27-30(18-7-5-6-15(25)14-18)22(23)19-8-3-4-9-20(19)37(29,34)35/h3-14,28H,1-2H3,(H,26,31).
What are the key properties of 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide has a molecular weight of 602.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is sourced from PubChem (CID 86578578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).