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

C30H34ClN5O5S — CID 10077491

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

tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate (PubChem CID 10077491) has the molecular formula C30H34ClN5O5S and a molecular weight of 612.15 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
• PubChem CID: 10077491
• Molecular Formula: C30H34ClN5O5S
• Molecular Weight: 612.15 g/mol
• Exact Mass: 611.20
• IUPAC Name: tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
• SMILES: CCCCc1nn(-c2cc(N)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H34ClN5O5S/c1-5-6-11-27-33-36(25-18-22(32)16-17-24(25)31)29(38)35(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)42(39,40)34-28(37)41-30(2,3)4/h7-10,12-18H,5-6,11,19,32H2,1-4H3,(H,34,37)
• InChIKey: KTGISUNIGVRPCB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 138.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.15
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate (CID 10077491) is tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate.

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

The canonical SMILES for tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate is CCCCc1nn(-c2cc(N)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1.

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

The InChIKey is KTGISUNIGVRPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O5S/c1-5-6-11-27-33-36(25-18-22(32)16-17-24(25)31)29(38)35(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)42(39,40)34-28(37)41-30(2,3)4/h7-10,12-18H,5-6,11,19,32H2,1-4H3,(H,34,37).

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

tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate has a molecular weight of 612.15 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 10077491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).