5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate

C52H79BrN8O8S4 — CID 159185248

About 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate

5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 159185248) has the molecular formula C52H79BrN8O8S4 and a molecular weight of 1152.42 g/mol. Its IUPAC name is 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 159185248
• Molecular Formula: C52H79BrN8O8S4
• Molecular Weight: 1152.42 g/mol
• Exact Mass: 1150.41
• IUPAC Name: 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: C.CC(C)OC(=O)NC12CCC(c3ncc(-c4ccc(N)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2.CC(C)OC(=O)NC12CCC(c3ncc(Br)s3)(CC1)CC2.Cc1ccc(N)cc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C25H36N4O4S2.C15H21BrN2O2S.C11H18N2O2S.CH4/c1-16(2)33-22(30)28-25-11-8-24(9-12-25,10-13-25)21-27-15-19(34-21)18-7-6-17(26)14-20(18)35(31,32)29-23(3,4)5;1-10(2)20-13(19)18-15-6-3-14(4-7-15,5-8-15)12-17-9-11(16)21-12;1-8-5-6-9(12)7-10(8)16(14,15)13-11(2,3)4;/h6-7,14-16,29H,8-13,26H2,1-5H3,(H,28,30);9-10H,3-8H2,1-2H3,(H,18,19);5-7,13H,12H2,1-4H3;1H4
• InChIKey: KNKGBGJUPZXBGI-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 246.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1152.42
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate (CID 159185248) is 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate is C.CC(C)OC(=O)NC12CCC(c3ncc(-c4ccc(N)cc4S(=O)(=O)NC(C)(C)C)s3)(CC1)CC2.CC(C)OC(=O)NC12CCC(c3ncc(Br)s3)(CC1)CC2.Cc1ccc(N)cc1S(=O)(=O)NC(C)(C)C.

What is the InChIKey of 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is KNKGBGJUPZXBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S2.C15H21BrN2O2S.C11H18N2O2S.CH4/c1-16(2)33-22(30)28-25-11-8-24(9-12-25,10-13-25)21-27-15-19(34-21)18-7-6-17(26)14-20(18)35(31,32)29-23(3,4)5;1-10(2)20-13(19)18-15-6-3-14(4-7-15,5-8-15)12-17-9-11(16)21-12;1-8-5-6-9(12)7-10(8)16(14,15)13-11(2,3)4;/h6-7,14-16,29H,8-13,26H2,1-5H3,(H,28,30);9-10H,3-8H2,1-2H3,(H,18,19);5-7,13H,12H2,1-4H3;1H4.

What are the key properties of 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate?

5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 1152.42 g/mol, XLogP of 11.62, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 159185248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).