tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate

C32H36N4O5S4 — CID 157201041

About tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate

tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate (PubChem CID 157201041) has the molecular formula C32H36N4O5S4 and a molecular weight of 684.93 g/mol. Its IUPAC name is tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate
• PubChem CID: 157201041
• Molecular Formula: C32H36N4O5S4
• Molecular Weight: 684.93 g/mol
• Exact Mass: 684.16
• IUPAC Name: tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1cc(S(=O)(=NS(=O)(=O)c2cccc(N)c2)c2cccc(-c3c(C)cc(C)cc3C)c2)c(SC)s1
• InChI: InChI=1S/C32H36N4O5S4/c1-19-14-20(2)28(21(3)15-19)22-10-8-12-24(16-22)44(38,36-45(39,40)25-13-9-11-23(33)17-25)27-18-26(43-30(27)42-7)29(34)35-31(37)41-32(4,5)6/h8-18H,33H2,1-7H3,(H2,34,35,37)
• InChIKey: AQUKTODQFLNJBG-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 151.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.93
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate?

The IUPAC name of tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate (CID 157201041) is tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1cc(S(=O)(=NS(=O)(=O)c2cccc(N)c2)c2cccc(-c3c(C)cc(C)cc3C)c2)c(SC)s1.

What is the InChIKey of tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate?

The InChIKey is AQUKTODQFLNJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S4/c1-19-14-20(2)28(21(3)15-19)22-10-8-12-24(16-22)44(38,36-45(39,40)25-13-9-11-23(33)17-25)27-18-26(43-30(27)42-7)29(34)35-31(37)41-32(4,5)6/h8-18H,33H2,1-7H3,(H2,34,35,37).

What are the key properties of tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate?

tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate has a molecular weight of 684.93 g/mol, XLogP of 7.77, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[N-(3-aminophenyl)sulfonyl-S-[3-(2,4,6-trimethylphenyl)phenyl]sulfonimidoyl]-5-methylsulfanylthiophene-2-carboximidoyl]carbamate is sourced from PubChem (CID 157201041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).