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

C30H29FN6O4S — CID 12049917

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

4-[4-(3-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 12049917) has the molecular formula C30H29FN6O4S and a molecular weight of 588.67 g/mol. Its IUPAC name is 4-[4-(3-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(3-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• PubChem CID: 12049917
• Molecular Formula: C30H29FN6O4S
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.20
• IUPAC Name: 4-[4-(3-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
• SMILES: COc1ccc(-c2cnn(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1F
• InChI: InChI=1S/C30H29FN6O4S/c1-41-30-13-6-22(17-27(30)31)28-19-34-37(35-28)25-9-11-26(12-10-25)42(39,40)36-24-7-4-21(5-8-24)14-16-33-20-29(38)23-3-2-15-32-18-23/h2-13,15,17-19,29,33,36,38H,14,16,20H2,1H3/t29-/m0/s1
• InChIKey: TYRWFUXOSSJFMQ-LJAQVGFWSA-N
• XLogP: 4.14
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	4.14
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 4-[4-(3-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-[4-(3-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 12049917) is 4-[4-(3-fluoro-4-methoxyphenyl)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-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-[4-(3-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is COc1ccc(-c2cnn(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1F.

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

The InChIKey is TYRWFUXOSSJFMQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29FN6O4S/c1-41-30-13-6-22(17-27(30)31)28-19-34-37(35-28)25-9-11-26(12-10-25)42(39,40)36-24-7-4-21(5-8-24)14-16-33-20-29(38)23-3-2-15-32-18-23/h2-13,15,17-19,29,33,36,38H,14,16,20H2,1H3/t29-/m0/s1.

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

4-[4-(3-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 588.67 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-fluoro-4-methoxyphenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12049917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).