N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide

C22H23F2N7O5S — CID 11533897

About N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide

N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide (PubChem CID 11533897) has the molecular formula C22H23F2N7O5S and a molecular weight of 535.53 g/mol. Its IUPAC name is N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide
• PubChem CID: 11533897
• Molecular Formula: C22H23F2N7O5S
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.14
• IUPAC Name: N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide
• SMILES: Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCN3CCOCC3)cc2)nn1C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C22H23F2N7O5S/c23-16-2-1-3-17(24)19(16)20(33)31-21(25)27-22(28-31)26-14-4-6-15(7-5-14)37(34,35)29-18(32)8-9-30-10-12-36-13-11-30/h1-7H,8-13H2,(H,29,32)(H3,25,26,27,28)
• InChIKey: NCAQNCOMJJVZLQ-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 161.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide?

The IUPAC name of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide (CID 11533897) is N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide.

What is the SMILES notation for N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide?

The canonical SMILES for N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide is Nc1nc(Nc2ccc(S(=O)(=O)NC(=O)CCN3CCOCC3)cc2)nn1C(=O)c1c(F)cccc1F.

What is the InChIKey of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide?

The InChIKey is NCAQNCOMJJVZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O5S/c23-16-2-1-3-17(24)19(16)20(33)31-21(25)27-22(28-31)26-14-4-6-15(7-5-14)37(34,35)29-18(32)8-9-30-10-12-36-13-11-30/h1-7H,8-13H2,(H,29,32)(H3,25,26,27,28).

What are the key properties of N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide?

N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide has a molecular weight of 535.53 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 11533897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).