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

C30H32ClN5O7S — CID 10054925

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

tert-butyl N-[2-[4-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate (PubChem CID 10054925) has the molecular formula C30H32ClN5O7S and a molecular weight of 642.13 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
• PubChem CID: 10054925
• Molecular Formula: C30H32ClN5O7S
• Molecular Weight: 642.13 g/mol
• Exact Mass: 641.17
• IUPAC Name: tert-butyl N-[2-[4-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
• SMILES: CCCCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H32ClN5O7S/c1-5-6-11-27-32-35(25-18-22(36(39)40)16-17-24(25)31)29(38)34(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)44(41,42)33-28(37)43-30(2,3)4/h7-10,12-18H,5-6,11,19H2,1-4H3,(H,33,37)
• InChIKey: KHSVJMHKSNBGMS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 155.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.13
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[4-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate (CID 10054925) is tert-butyl N-[2-[4-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate.

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

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

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

The InChIKey is KHSVJMHKSNBGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O7S/c1-5-6-11-27-32-35(25-18-22(36(39)40)16-17-24(25)31)29(38)34(27)19-20-12-14-21(15-13-20)23-9-7-8-10-26(23)44(41,42)33-28(37)43-30(2,3)4/h7-10,12-18H,5-6,11,19H2,1-4H3,(H,33,37).

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

tert-butyl N-[2-[4-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate has a molecular weight of 642.13 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 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-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 10054925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).