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

C23H18N6O7S2 — CID 71716955

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

N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide (PubChem CID 71716955) has the molecular formula C23H18N6O7S2 and a molecular weight of 554.57 g/mol. Its IUPAC name is N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide
• PubChem CID: 71716955
• Molecular Formula: C23H18N6O7S2
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.07
• IUPAC Name: N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide
• SMILES: CS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c3c2NS(=O)(=O)c2ccccc2-3)cc1
• InChI: InChI=1S/C23H18N6O7S2/c1-37(33,34)26-15-8-6-14(7-9-15)24-23(30)21-20-22(18-4-2-3-5-19(18)38(35,36)27-20)28(25-21)16-10-12-17(13-11-16)29(31)32/h2-13,26-27H,1H3,(H,24,30)
• InChIKey: MOZMDAQAGSJSPE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 182.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide?

The IUPAC name of N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide (CID 71716955) is N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide.

What is the SMILES notation for N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide?

The canonical SMILES for N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide is CS(=O)(=O)Nc1ccc(NC(=O)c2nn(-c3ccc([N+](=O)[O-])cc3)c3c2NS(=O)(=O)c2ccccc2-3)cc1.

What is the InChIKey of N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide?

The InChIKey is MOZMDAQAGSJSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O7S2/c1-37(33,34)26-15-8-6-14(7-9-15)24-23(30)21-20-22(18-4-2-3-5-19(18)38(35,36)27-20)28(25-21)16-10-12-17(13-11-16)29(31)32/h2-13,26-27H,1H3,(H,24,30).

What are the key properties of N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide?

N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide is sourced from PubChem (CID 71716955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).