(2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide

C22H21ClF3N5O4S — CID 162727987

About (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide

(2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide (PubChem CID 162727987) has the molecular formula C22H21ClF3N5O4S and a molecular weight of 543.96 g/mol. Its IUPAC name is (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide
• PubChem CID: 162727987
• Molecular Formula: C22H21ClF3N5O4S
• Molecular Weight: 543.96 g/mol
• Exact Mass: 543.10
• IUPAC Name: (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide
• SMILES: Cc1ccc(NC(=O)[C@H](C)n2ncc(Cl)cc2=O)cc1S(=O)(=O)N[C@H](Cc1ccccn1)C(F)(F)F
• InChI: InChI=1S/C22H21ClF3N5O4S/c1-13-6-7-17(29-21(33)14(2)31-20(32)9-15(23)12-28-31)10-18(13)36(34,35)30-19(22(24,25)26)11-16-5-3-4-8-27-16/h3-10,12,14,19,30H,11H2,1-2H3,(H,29,33)/t14-,19+/m0/s1
• InChIKey: WDDPEEUNJQGPOG-IFXJQAMLSA-N
• XLogP: 3.25
• TPSA: 123.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.96
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide?

The IUPAC name of (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide (CID 162727987) is (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide.

What is the SMILES notation for (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide?

The canonical SMILES for (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide is Cc1ccc(NC(=O)[C@H](C)n2ncc(Cl)cc2=O)cc1S(=O)(=O)N[C@H](Cc1ccccn1)C(F)(F)F.

What is the InChIKey of (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide?

The InChIKey is WDDPEEUNJQGPOG-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H21ClF3N5O4S/c1-13-6-7-17(29-21(33)14(2)31-20(32)9-15(23)12-28-31)10-18(13)36(34,35)30-19(22(24,25)26)11-16-5-3-4-8-27-16/h3-10,12,14,19,30H,11H2,1-2H3,(H,29,33)/t14-,19+/m0/s1.

What are the key properties of (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide?

(2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide has a molecular weight of 543.96 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-[[(2R)-1,1,1-trifluoro-3-pyridin-2-ylpropan-2-yl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 162727987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).