N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

C29H24F2N4O4S — CID 71186908

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 71186908) has the molecular formula C29H24F2N4O4S and a molecular weight of 562.60 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• PubChem CID: 71186908
• Molecular Formula: C29H24F2N4O4S
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.15
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• SMILES: NS(=O)(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1
• InChI: InChI=1S/C29H24F2N4O4S/c30-20-10-17(11-21(31)14-20)12-27(35-28(37)13-19-16-34-26-8-5-22(36)15-25(19)26)29-24(2-1-9-33-29)18-3-6-23(7-4-18)40(32,38)39/h1-11,14-16,27,34,36H,12-13H2,(H,35,37)(H2,32,38,39)/t27-/m0/s1
• InChIKey: KGNLIUUBMXNTAS-MHZLTWQESA-N
• XLogP: 4.50
• TPSA: 138.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 71186908) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is NS(=O)(=O)c1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(O)cc23)cc1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The InChIKey is KGNLIUUBMXNTAS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24F2N4O4S/c30-20-10-17(11-21(31)14-20)12-27(35-28(37)13-19-16-34-26-8-5-22(36)15-25(19)26)29-24(2-1-9-33-29)18-3-6-23(7-4-18)40(32,38)39/h1-11,14-16,27,34,36H,12-13H2,(H,35,37)(H2,32,38,39)/t27-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 562.60 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-sulfamoylphenyl)-2-pyridinyl]ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 71186908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).