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

C30H29FN6O3S — CID 12049919

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

4-[4-[(3-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 12049919) has the molecular formula C30H29FN6O3S and a molecular weight of 572.67 g/mol. Its IUPAC name is 4-[4-[(3-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(3-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 12049919
• Molecular Formula: C30H29FN6O3S
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.20
• IUPAC Name: 4-[4-[(3-fluorophenyl)methyl]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(Cc3cccc(F)c3)n2)cc1
• InChI: InChI=1S/C30H29FN6O3S/c31-25-5-1-3-23(17-25)18-27-20-34-37(35-27)28-10-12-29(13-11-28)41(39,40)36-26-8-6-22(7-9-26)14-16-33-21-30(38)24-4-2-15-32-19-24/h1-13,15,17,19-20,30,33,36,38H,14,16,18,21H2/t30-/m0/s1
• InChIKey: XKIAIGOKZQNHID-PMERELPUSA-N
• XLogP: 4.06
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.06
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-[(3-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[4-[(3-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 12049919) is 4-[4-[(3-fluorophenyl)methyl]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-[(3-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-[4-[(3-fluorophenyl)methyl]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(Cc3cccc(F)c3)n2)cc1.

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

The InChIKey is XKIAIGOKZQNHID-PMERELPUSA-N. The full InChI is InChI=1S/C30H29FN6O3S/c31-25-5-1-3-23(17-25)18-27-20-34-37(35-27)28-10-12-29(13-11-28)41(39,40)36-26-8-6-22(7-9-26)14-16-33-21-30(38)24-4-2-15-32-19-24/h1-13,15,17,19-20,30,33,36,38H,14,16,18,21H2/t30-/m0/s1.

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

4-[4-[(3-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 572.67 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12049919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).