4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide

C30H28F2N6O3S — CID 12049921

About 4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide

4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 12049921) has the molecular formula C30H28F2N6O3S and a molecular weight of 590.66 g/mol. Its IUPAC name is 4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 12049921
• Molecular Formula: C30H28F2N6O3S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.19
• IUPAC Name: 4-[4-[(2,6-difluorophenyl)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(Cc3c(F)cccc3F)n2)cc1
• InChI: InChI=1S/C30H28F2N6O3S/c31-28-4-1-5-29(32)27(28)17-24-19-35-38(36-24)25-10-12-26(13-11-25)42(40,41)37-23-8-6-21(7-9-23)14-16-34-20-30(39)22-3-2-15-33-18-22/h1-13,15,18-19,30,34,37,39H,14,16-17,20H2/t30-/m0/s1
• InChIKey: CJKJKGXQVYGNAU-PMERELPUSA-N
• XLogP: 4.20
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	4.20
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-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 12049921) is 4-[4-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-[4-[(2,6-difluorophenyl)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(Cc3c(F)cccc3F)n2)cc1.

What is the InChIKey of 4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

The InChIKey is CJKJKGXQVYGNAU-PMERELPUSA-N. The full InChI is InChI=1S/C30H28F2N6O3S/c31-28-4-1-5-29(32)27(28)17-24-19-35-38(36-24)25-10-12-26(13-11-25)42(40,41)37-23-8-6-21(7-9-23)14-16-34-20-30(39)22-3-2-15-33-18-22/h1-13,15,18-19,30,34,37,39H,14,16-17,20H2/t30-/m0/s1.

What are the key properties of 4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 590.66 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2,6-difluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12049921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).