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

C31H29F3N6O4S — CID 12049922

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

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-2-yl]benzenesulfonamide (PubChem CID 12049922) has the molecular formula C31H29F3N6O4S and a molecular weight of 638.67 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]triazol-2-yl]benzenesulfonamide
• PubChem CID: 12049922
• Molecular Formula: C31H29F3N6O4S
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.19
• IUPAC Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-2-yl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H29F3N6O4S/c32-31(33,34)44-28-11-5-23(6-12-28)18-26-20-37-40(38-26)27-9-13-29(14-10-27)45(42,43)39-25-7-3-22(4-8-25)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: UTVXTXZVGPURRH-PMERELPUSA-N
• XLogP: 4.82
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]triazol-2-yl]benzenesulfonamide (CID 12049922) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]triazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(OC(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-(trifluoromethoxy)phenyl]methyl]triazol-2-yl]benzenesulfonamide?

The InChIKey is UTVXTXZVGPURRH-PMERELPUSA-N. The full InChI is InChI=1S/C31H29F3N6O4S/c32-31(33,34)44-28-11-5-23(6-12-28)18-26-20-37-40(38-26)27-9-13-29(14-10-27)45(42,43)39-25-7-3-22(4-8-25)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-(trifluoromethoxy)phenyl]methyl]triazol-2-yl]benzenesulfonamide?

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]triazol-2-yl]benzenesulfonamide has a molecular weight of 638.67 g/mol, XLogP of 4.82, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-(trifluoromethoxy)phenyl]methyl]triazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 12049922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).