N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C18H16F6N4O4S — CID 87524019

About N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 87524019) has the molecular formula C18H16F6N4O4S and a molecular weight of 498.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87524019
• Molecular Formula: C18H16F6N4O4S
• Molecular Weight: 498.41 g/mol
• Exact Mass: 498.08
• IUPAC Name: N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O2S.C2HF3O2/c17-16(18,19)14-9-13-12(5-7-21-15(13)23-14)10-1-3-11(4-2-10)26(24,25)22-8-6-20;3-2(4,5)1(6)7/h1-5,7,9,22H,6,8,20H2,(H,21,23);(H,6,7)
• InChIKey: QXZOXZOVXPJXNE-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 138.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 87524019) is N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is QXZOXZOVXPJXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2S.C2HF3O2/c17-16(18,19)14-9-13-12(5-7-21-15(13)23-14)10-1-3-11(4-2-10)26(24,25)22-8-6-20;3-2(4,5)1(6)7/h1-5,7,9,22H,6,8,20H2,(H,21,23);(H,6,7).

What are the key properties of N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-4-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87524019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).