4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

C25H26N6O4S — CID 164988526

About 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide

4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (PubChem CID 164988526) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
• PubChem CID: 164988526
• Molecular Formula: C25H26N6O4S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.17
• IUPAC Name: 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
• SMILES: [C-]#[N+]c1ccc(NS(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)cc1C
• InChI: InChI=1S/C25H26N6O4S/c1-6-8-20-22-23(31(5)29-20)25(32)28-24(27-22)18-14-17(10-12-21(18)35-7-2)36(33,34)30-16-9-11-19(26-4)15(3)13-16/h9-14,30H,6-8H2,1-3,5H3,(H,27,28,32)
• InChIKey: PUPSBHOASVXTOL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The IUPAC name of 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide (CID 164988526) is 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide.

What is the SMILES notation for 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The canonical SMILES for 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is [C-]#[N+]c1ccc(NS(=O)(=O)c2ccc(OCC)c(-c3nc4c(CCC)nn(C)c4c(=O)[nH]3)c2)cc1C.

What is the InChIKey of 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

The InChIKey is PUPSBHOASVXTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-6-8-20-22-23(31(5)29-20)25(32)28-24(27-22)18-14-17(10-12-21(18)35-7-2)36(33,34)30-16-9-11-19(26-4)15(3)13-16/h9-14,30H,6-8H2,1-3,5H3,(H,27,28,32).

What are the key properties of 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide?

4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 506.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(4-isocyano-3-methylphenyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 164988526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).