N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide

C31H29F3N6O3S — CID 10416448

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide (PubChem CID 10416448) has the molecular formula C31H29F3N6O3S and a molecular weight of 622.67 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide
• PubChem CID: 10416448
• Molecular Formula: C31H29F3N6O3S
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.20
• IUPAC Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H29F3N6O3S/c32-31(33,34)25-7-3-23(4-8-25)18-27-20-37-40(38-27)28-11-13-29(14-12-28)44(42,43)39-26-9-5-22(6-10-26)15-17-36-21-30(41)24-2-1-16-35-19-24/h1-14,16,19-20,30,36,39,41H,15,17-18,21H2/t30-/m0/s1
• InChIKey: BPFXSWYKPOABFN-PMERELPUSA-N
• XLogP: 4.94
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide?

The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide (CID 10416448) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide.

What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide?

The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(C(F)(F)F)cc3)n2)cc1.

What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide?

The InChIKey is BPFXSWYKPOABFN-PMERELPUSA-N. The full InChI is InChI=1S/C31H29F3N6O3S/c32-31(33,34)25-7-3-23(4-8-25)18-27-20-37-40(38-27)28-11-13-29(14-12-28)44(42,43)39-26-9-5-22(6-10-26)15-17-36-21-30(41)24-2-1-16-35-19-24/h1-14,16,19-20,30,36,39,41H,15,17-18,21H2/t30-/m0/s1.

What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide?

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide has a molecular weight of 622.67 g/mol, XLogP of 4.94, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]triazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10416448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).