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

C30H27F3N6O4S — CID 12049918

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

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]benzenesulfonamide (PubChem CID 12049918) has the molecular formula C30H27F3N6O4S and a molecular weight of 624.65 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethoxy)phenyl]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]triazol-2-yl]benzenesulfonamide
• PubChem CID: 12049918
• Molecular Formula: C30H27F3N6O4S
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.18
• IUPAC Name: N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C30H27F3N6O4S/c31-30(32,33)43-26-11-5-22(6-12-26)28-19-36-39(37-28)25-9-13-27(14-10-25)44(41,42)38-24-7-3-21(4-8-24)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1
• InChIKey: GZSMHJAFZVYLOV-LJAQVGFWSA-N
• XLogP: 4.89
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	4.89
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]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]triazol-2-yl]benzenesulfonamide (CID 12049918) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethoxy)phenyl]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]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]triazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(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]triazol-2-yl]benzenesulfonamide?

The InChIKey is GZSMHJAFZVYLOV-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H27F3N6O4S/c31-30(32,33)43-26-11-5-22(6-12-26)28-19-36-39(37-28)25-9-13-27(14-10-25)44(41,42)38-24-7-3-21(4-8-24)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/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]triazol-2-yl]benzenesulfonamide?

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethoxy)phenyl]triazol-2-yl]benzenesulfonamide has a molecular weight of 624.65 g/mol, XLogP of 4.89, 12 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]triazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 12049918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).