N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

C31H40N6O5S — CID 66711712

About N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (PubChem CID 66711712) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
• PubChem CID: 66711712
• Molecular Formula: C31H40N6O5S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.28
• IUPAC Name: N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
• SMILES: COc1cc(C2CCN(C[C@H](O)CO)CC2)ccc1Nc1ncc2ccc(-c3cccc(S(=O)(=O)NC(C)(C)C)c3)n2n1
• InChI: InChI=1S/C31H40N6O5S/c1-31(2,3)35-43(40,41)26-7-5-6-23(16-26)28-11-9-24-18-32-30(34-37(24)28)33-27-10-8-22(17-29(27)42-4)21-12-14-36(15-13-21)19-25(39)20-38/h5-11,16-18,21,25,35,38-39H,12-15,19-20H2,1-4H3,(H,33,34)/t25-/m0/s1
• InChIKey: XNLXWPLMYVASPL-VWLOTQADSA-N
• XLogP: 3.76
• TPSA: 141.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (CID 66711712) is N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is COc1cc(C2CCN(C[C@H](O)CO)CC2)ccc1Nc1ncc2ccc(-c3cccc(S(=O)(=O)NC(C)(C)C)c3)n2n1.

What is the InChIKey of N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?

The InChIKey is XNLXWPLMYVASPL-VWLOTQADSA-N. The full InChI is InChI=1S/C31H40N6O5S/c1-31(2,3)35-43(40,41)26-7-5-6-23(16-26)28-11-9-24-18-32-30(34-37(24)28)33-27-10-8-22(17-29(27)42-4)21-12-14-36(15-13-21)19-25(39)20-38/h5-11,16-18,21,25,35,38-39H,12-15,19-20H2,1-4H3,(H,33,34)/t25-/m0/s1.

What are the key properties of N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?

N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide has a molecular weight of 608.77 g/mol, XLogP of 3.76, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 66711712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).