(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide

C23H18F4N4O4S — CID 122685732

About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide (PubChem CID 122685732) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide
• PubChem CID: 122685732
• Molecular Formula: C23H18F4N4O4S
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.10
• IUPAC Name: (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide
• SMILES: C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ccn1
• InChI: InChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)21-10-16-8-17(24)3-4-19(16)35-21)22(32)30-12-18-9-14(6-7-28-18)15-2-5-20(29-11-15)23(25,26)27/h2-11,13,31H,12H2,1H3,(H,30,32)/t13-/m0/s1
• InChIKey: UQNJIJJXAWCYNF-ZDUSSCGKSA-N
• XLogP: 4.03
• TPSA: 114.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide?

The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide (CID 122685732) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide.

What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide?

The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ccn1.

What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide?

The InChIKey is UQNJIJJXAWCYNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)21-10-16-8-17(24)3-4-19(16)35-21)22(32)30-12-18-9-14(6-7-28-18)15-2-5-20(29-11-15)23(25,26)27/h2-11,13,31H,12H2,1H3,(H,30,32)/t13-/m0/s1.

What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide?

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide has a molecular weight of 522.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 122685732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).