[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

C18H28N2O6S — CID 46811348

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NC(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C18H28N2O6S/c1-11(2)19-16(21)12(3)26-17(22)13-8-9-14(25-7)15(10-13)27(23,24)20-18(4,5)6/h8-12,20H,1-7H3,(H,19,21)
InChIKeyKEKXIVWTETXNNL-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.84
Rot. Bonds7

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (PubChem CID 46811348) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
PubChem CID46811348
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)NC(C)C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C18H28N2O6S/c1-11(2)19-16(21)12(3)26-17(22)13-8-9-14(25-7)15(10-13)27(23,24)20-18(4,5)6/h8-12,20H,1-7H3,(H,19,21)
InChIKeyKEKXIVWTETXNNL-UHFFFAOYSA-N
XLogP1.84
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46685651
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46814646
(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991178
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974481
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974492
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 8988403
N-tert-butyl-2-methoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 29262539
[(1S)-1-cyanoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974456
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46792069
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 55404453
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 42986774

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (CID 46811348) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)NC(C)C)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The InChIKey is KEKXIVWTETXNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-11(2)19-16(21)12(3)26-17(22)13-8-9-14(25-7)15(10-13)27(23,24)20-18(4,5)6/h8-12,20H,1-7H3,(H,19,21).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate has a molecular weight of 400.50 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 46811348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).