N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C25H26N6O3S2 — CID 87248330

About N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 87248330) has the molecular formula C25H26N6O3S2 and a molecular weight of 522.66 g/mol. Its IUPAC name is N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
• PubChem CID: 87248330
• Molecular Formula: C25H26N6O3S2
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.15
• IUPAC Name: N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
• SMILES: C#CCN1C(=O)CSc2ccc(Nc3nc(Nc4ccc(C)c(S(=O)(=O)NCC)c4)ncc3C)cc21
• InChI: InChI=1S/C25H26N6O3S2/c1-5-11-31-20-12-18(9-10-21(20)35-15-23(31)32)28-24-17(4)14-26-25(30-24)29-19-8-7-16(3)22(13-19)36(33,34)27-6-2/h1,7-10,12-14,27H,6,11,15H2,2-4H3,(H2,26,28,29,30)
• InChIKey: DQVXENAIZMOGJF-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?

The IUPAC name of N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 87248330) is N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is C#CCN1C(=O)CSc2ccc(Nc3nc(Nc4ccc(C)c(S(=O)(=O)NCC)c4)ncc3C)cc21.

What is the InChIKey of N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?

The InChIKey is DQVXENAIZMOGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S2/c1-5-11-31-20-12-18(9-10-21(20)35-15-23(31)32)28-24-17(4)14-26-25(30-24)29-19-8-7-16(3)22(13-19)36(33,34)27-6-2/h1,7-10,12-14,27H,6,11,15H2,2-4H3,(H2,26,28,29,30).

What are the key properties of N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?

N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 522.66 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 87248330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).