4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

C24H29ClN4O4S2 — CID 2112964

About 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine

4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (PubChem CID 2112964) has the molecular formula C24H29ClN4O4S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

Molecular Properties

• Compound Name: 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
• PubChem CID: 2112964
• Molecular Formula: C24H29ClN4O4S2
• Molecular Weight: 537.11 g/mol
• Exact Mass: 536.13
• IUPAC Name: 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
• SMILES: CC[C@H](C)n1c(SCCOc2cccc(Cl)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C24H29ClN4O4S2/c1-3-18(2)29-23(26-27-24(29)34-15-14-33-21-8-5-7-20(25)17-21)19-6-4-9-22(16-19)35(30,31)28-10-12-32-13-11-28/h4-9,16-18H,3,10-15H2,1-2H3/t18-/m0/s1
• InChIKey: GKEDHZWLKBFXIJ-SFHVURJKSA-N
• XLogP: 4.76
• TPSA: 86.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
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-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?

The IUPAC name of 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine (CID 2112964) is 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine.

What is the SMILES notation for 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?

The canonical SMILES for 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is CC[C@H](C)n1c(SCCOc2cccc(Cl)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1.

What is the InChIKey of 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?

The InChIKey is GKEDHZWLKBFXIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29ClN4O4S2/c1-3-18(2)29-23(26-27-24(29)34-15-14-33-21-8-5-7-20(25)17-21)19-6-4-9-22(16-19)35(30,31)28-10-12-32-13-11-28/h4-9,16-18H,3,10-15H2,1-2H3/t18-/m0/s1.

What are the key properties of 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine?

4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine has a molecular weight of 537.11 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(2S)-butan-2-yl]-5-[2-(3-chlorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 2112964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).