4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

C31H31FN6O4S — CID 19420708

About 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 19420708) has the molecular formula C31H31FN6O4S and a molecular weight of 602.69 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 19420708
• Molecular Formula: C31H31FN6O4S
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.21
• IUPAC Name: 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
• SMILES: Cc1nn(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)nc1C(O)c1ccc(F)cc1
• InChI: InChI=1S/C31H31FN6O4S/c1-21-30(31(40)23-6-8-25(32)9-7-23)36-38(35-21)27-12-14-28(15-13-27)43(41,42)37-26-10-4-22(5-11-26)16-18-34-20-29(39)24-3-2-17-33-19-24/h2-15,17,19,29,31,34,37,39-40H,16,18,20H2,1H3
• InChIKey: LOIVKQTWFKIQRI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 142.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
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 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (CID 19420708) is 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is Cc1nn(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)nc1C(O)c1ccc(F)cc1.

What is the InChIKey of 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is LOIVKQTWFKIQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O4S/c1-21-30(31(40)23-6-8-25(32)9-7-23)36-38(35-21)27-12-14-28(15-13-27)43(41,42)37-26-10-4-22(5-11-26)16-18-34-20-29(39)24-3-2-17-33-19-24/h2-15,17,19,29,31,34,37,39-40H,16,18,20H2,1H3.

What are the key properties of 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?

4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 602.69 g/mol, XLogP of 3.86, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-fluorophenyl)-hydroxymethyl]-5-methyltriazol-2-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 19420708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).