tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

C34H39ClFN5O7S — CID 10439819

About tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate (PubChem CID 10439819) has the molecular formula C34H39ClFN5O7S and a molecular weight of 716.23 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
• PubChem CID: 10439819
• Molecular Formula: C34H39ClFN5O7S
• Molecular Weight: 716.23 g/mol
• Exact Mass: 715.22
• IUPAC Name: tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
• SMILES: CCCCc1nn(-c2cc(C(=O)NCCOC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
• InChI: InChI=1S/C34H39ClFN5O7S/c1-6-7-12-30-38-41(28-20-23(15-16-26(28)35)31(42)37-17-18-47-5)33(44)40(30)21-24-14-13-22(19-27(24)36)25-10-8-9-11-29(25)49(45,46)39-32(43)48-34(2,3)4/h8-11,13-16,19-20H,6-7,12,17-18,21H2,1-5H3,(H,37,42)(H,39,43)
• InChIKey: IPOVDWHRUSDRKN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 150.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.23
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?

The IUPAC name of tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate (CID 10439819) is tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?

The canonical SMILES for tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate is CCCCc1nn(-c2cc(C(=O)NCCOC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F.

What is the InChIKey of tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?

The InChIKey is IPOVDWHRUSDRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClFN5O7S/c1-6-7-12-30-38-41(28-20-23(15-16-26(28)35)31(42)37-17-18-47-5)33(44)40(30)21-24-14-13-22(19-27(24)36)25-10-8-9-11-29(25)49(45,46)39-32(43)48-34(2,3)4/h8-11,13-16,19-20H,6-7,12,17-18,21H2,1-5H3,(H,37,42)(H,39,43).

What are the key properties of tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate?

tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate has a molecular weight of 716.23 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[3-butyl-1-[2-chloro-5-(2-methoxyethylcarbamoyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 10439819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).