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

C24H22N6O5S2 — CID 71600391

IUPAC1-(3-aminophenyl)-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(N)c3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C24H22N6O5S2/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,25H2,1-2H3,(H,26,31)
InChIKeyNRCCXYIGXRFUFE-UHFFFAOYSA-N
MW538.61 g/mol
LogP2.88
Rot. Bonds5

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

1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (PubChem CID 71600391) has the molecular formula C24H22N6O5S2 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
PubChem CID71600391
Molecular FormulaC24H22N6O5S2
Molecular Weight538.61 g/mol
Exact Mass538.11
IUPAC Name1-(3-aminophenyl)-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(N)c3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C24H22N6O5S2/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,25H2,1-2H3,(H,26,31)
InChIKeyNRCCXYIGXRFUFE-UHFFFAOYSA-N
XLogP2.88
TPSA156.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The IUPAC name of 1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (CID 71600391) is 1-(3-aminophenyl)-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-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The canonical SMILES for 1-(3-aminophenyl)-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(N)c3)c2-c2ccccc2S1(=O)=O.
What is the InChIKey of 1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The InChIKey is NRCCXYIGXRFUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O5S2/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,25H2,1-2H3,(H,26,31).
What are the key properties of 1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide has a molecular weight of 538.61 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is sourced from PubChem (CID 71600391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).