1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate

C56H76Br2F2N10O10S4 — CID 159226600

About 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate

1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate (PubChem CID 159226600) has the molecular formula C56H76Br2F2N10O10S4 and a molecular weight of 1375.36 g/mol. Its IUPAC name is 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate.

Molecular Properties

• Compound Name: 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate
• PubChem CID: 159226600
• Molecular Formula: C56H76Br2F2N10O10S4
• Molecular Weight: 1375.36 g/mol
• Exact Mass: 1372.30
• IUPAC Name: 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate
• SMILES: CC(C)OC(=O)NC1CCC(c2nc(F)c(-c3ccc(NC(=O)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.CC(C)OC(=O)NC1CCC(c2nc(F)c(Br)s2)CC1.Cc1ccc(NC(=O)NBr)cc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C31H40FN5O5S2.C13H18BrFN2O2S.C12H18BrN3O3S/c1-19(2)42-30(39)35-22-13-11-21(12-14-22)28-36-27(32)26(43-28)24-16-15-23(17-25(24)44(40,41)37-31(3,4)5)34-29(38)33-18-20-9-7-6-8-10-20;1-7(2)19-13(18)16-9-5-3-8(4-6-9)12-17-11(15)10(14)20-12;1-8-5-6-9(14-11(17)15-13)7-10(8)20(18,19)16-12(2,3)4/h6-10,15-17,19,21-22,37H,11-14,18H2,1-5H3,(H,35,39)(H2,33,34,38);7-9H,3-6H2,1-2H3,(H,16,18);5-7,16H,1-4H3,(H2,14,15,17)
• InChIKey: KSJCMRGYWIJTMN-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 277.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.36
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate?

The IUPAC name of 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate (CID 159226600) is 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate.

What is the SMILES notation for 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate?

The canonical SMILES for 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate is CC(C)OC(=O)NC1CCC(c2nc(F)c(-c3ccc(NC(=O)NCc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.CC(C)OC(=O)NC1CCC(c2nc(F)c(Br)s2)CC1.Cc1ccc(NC(=O)NBr)cc1S(=O)(=O)NC(C)(C)C.

What is the InChIKey of 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate?

The InChIKey is KSJCMRGYWIJTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O5S2.C13H18BrFN2O2S.C12H18BrN3O3S/c1-19(2)42-30(39)35-22-13-11-21(12-14-22)28-36-27(32)26(43-28)24-16-15-23(17-25(24)44(40,41)37-31(3,4)5)34-29(38)33-18-20-9-7-6-8-10-20;1-7(2)19-13(18)16-9-5-3-8(4-6-9)12-17-11(15)10(14)20-12;1-8-5-6-9(14-11(17)15-13)7-10(8)20(18,19)16-12(2,3)4/h6-10,15-17,19,21-22,37H,11-14,18H2,1-5H3,(H,35,39)(H2,33,34,38);7-9H,3-6H2,1-2H3,(H,16,18);5-7,16H,1-4H3,(H2,14,15,17).

What are the key properties of 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate?

1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate has a molecular weight of 1375.36 g/mol, XLogP of 13.22, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-[3-(tert-butylsulfamoyl)-4-methylphenyl]urea;propan-2-yl N-[4-[5-[4-(benzylcarbamoylamino)-2-(tert-butylsulfamoyl)phenyl]-4-fluoro-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-(5-bromo-4-fluoro-1,3-thiazol-2-yl)cyclohexyl]carbamate is sourced from PubChem (CID 159226600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).