N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

C28H33N7O3S — CID 66711584

About N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (PubChem CID 66711584) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
• PubChem CID: 66711584
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
• SMILES: CN1CCN(C(=O)c2cccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)c2)CC1
• InChI: InChI=1S/C28H33N7O3S/c1-28(2,3)32-39(37,38)24-10-6-7-20(18-24)25-12-11-23-19-29-27(31-35(23)25)30-22-9-5-8-21(17-22)26(36)34-15-13-33(4)14-16-34/h5-12,17-19,32H,13-16H2,1-4H3,(H,30,31)
• InChIKey: IOUXIEDUSSRVTJ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 111.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (CID 66711584) is N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is CN1CCN(C(=O)c2cccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)c2)CC1.

What is the InChIKey of N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?

The InChIKey is IOUXIEDUSSRVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-28(2,3)32-39(37,38)24-10-6-7-20(18-24)25-12-11-23-19-29-27(31-35(23)25)30-22-9-5-8-21(17-22)26(36)34-15-13-33(4)14-16-34/h5-12,17-19,32H,13-16H2,1-4H3,(H,30,31).

What are the key properties of N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?

N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide has a molecular weight of 547.69 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 66711584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).