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

C29H27FN6O3S — CID 12049915

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

4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 12049915) has the molecular formula C29H27FN6O3S and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 12049915
• Molecular Formula: C29H27FN6O3S
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.18
• IUPAC Name: 4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C29H27FN6O3S/c30-24-7-5-22(6-8-24)28-19-33-36(34-28)26-11-13-27(14-12-26)40(38,39)35-25-9-3-21(4-10-25)15-17-32-20-29(37)23-2-1-16-31-18-23/h1-14,16,18-19,29,32,35,37H,15,17,20H2/t29-/m0/s1
• InChIKey: XQALMABJADZMJQ-LJAQVGFWSA-N
• XLogP: 4.13
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	4.13
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 4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 12049915) is 4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(F)cc3)n2)cc1.

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

The InChIKey is XQALMABJADZMJQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c30-24-7-5-22(6-8-24)28-19-33-36(34-28)26-11-13-27(14-12-26)40(38,39)35-25-9-3-21(4-10-25)15-17-32-20-29(37)23-2-1-16-31-18-23/h1-14,16,18-19,29,32,35,37H,15,17,20H2/t29-/m0/s1.

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

4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 558.64 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12049915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).