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

C24H20ClN5O5S2 — CID 86578576

IUPAC1-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C24H20ClN5O5S2/c1-29-23-21(24(31)26-16-9-11-17(12-10-16)28-36(2,32)33)27-30(18-13-7-15(25)8-14-18)22(23)19-5-3-4-6-20(19)37(29,34)35/h3-14,28H,1-2H3,(H,26,31)
InChIKeyQVTJDMYDEQTCHJ-UHFFFAOYSA-N
MW558.04 g/mol
LogP3.95
Rot. Bonds5

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

1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (PubChem CID 86578576) has the molecular formula C24H20ClN5O5S2 and a molecular weight of 558.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
PubChem CID86578576
Molecular FormulaC24H20ClN5O5S2
Molecular Weight558.04 g/mol
Exact Mass557.06
IUPAC Name1-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C24H20ClN5O5S2/c1-29-23-21(24(31)26-16-9-11-17(12-10-16)28-36(2,32)33)27-30(18-13-7-15(25)8-14-18)22(23)19-5-3-4-6-20(19)37(29,34)35/h3-14,28H,1-2H3,(H,26,31)
InChIKeyQVTJDMYDEQTCHJ-UHFFFAOYSA-N
XLogP3.95
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.04
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 127027989
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
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-(2-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578577
1-(3-bromophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578578
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-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (CID 86578576) is 1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The InChIKey is QVTJDMYDEQTCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O5S2/c1-29-23-21(24(31)26-16-9-11-17(12-10-16)28-36(2,32)33)27-30(18-13-7-15(25)8-14-18)22(23)19-5-3-4-6-20(19)37(29,34)35/h3-14,28H,1-2H3,(H,26,31).
What are the key properties of 1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide has a molecular weight of 558.04 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is sourced from PubChem (CID 86578576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).