[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

C20H29BrN2O5S — CID 24980250

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OC(C)C(=O)NC2CCCCC2C)c1
InChIInChI=1S/C20H29BrN2O5S/c1-12(2)23-29(26,27)15-9-10-17(21)16(11-15)20(25)28-14(4)19(24)22-18-8-6-5-7-13(18)3/h9-14,18,23H,5-8H2,1-4H3,(H,22,24)
InChIKeyRUZHRMCFYPUKOP-UHFFFAOYSA-N
MW489.43 g/mol
LogP3.38
Rot. Bonds7

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 24980250) has the molecular formula C20H29BrN2O5S and a molecular weight of 489.43 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID24980250
Molecular FormulaC20H29BrN2O5S
Molecular Weight489.43 g/mol
Exact Mass488.10
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
SMILESCC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OC(C)C(=O)NC2CCCCC2C)c1
InChIInChI=1S/C20H29BrN2O5S/c1-12(2)23-29(26,27)15-9-10-17(21)16(11-15)20(25)28-14(4)19(24)22-18-8-6-5-7-13(18)3/h9-14,18,23H,5-8H2,1-4H3,(H,22,24)
InChIKeyRUZHRMCFYPUKOP-UHFFFAOYSA-N
XLogP3.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 4623868
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3000094
[2-(Cyclohexylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3302367
[1-(Cyclopentylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3427424
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)benzoate
CID 4692144
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 4801125
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 24817955
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 24817958
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 25102392
(1-Morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 25162347

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate (CID 24980250) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OC(C)C(=O)NC2CCCCC2C)c1.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is RUZHRMCFYPUKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O5S/c1-12(2)23-29(26,27)15-9-10-17(21)16(11-15)20(25)28-14(4)19(24)22-18-8-6-5-7-13(18)3/h9-14,18,23H,5-8H2,1-4H3,(H,22,24).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 489.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 24980250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).