[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

C18H27N3O7S — CID 55402104

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)ccc1OC
InChIInChI=1S/C18H27N3O7S/c1-18(2,3)20-15(22)10-21(5)16(23)11-28-17(24)12-7-8-13(27-6)14(9-12)29(25,26)19-4/h7-9,19H,10-11H2,1-6H3,(H,20,22)
InChIKeyZUXCJGGMTQWRFB-UHFFFAOYSA-N
MW429.50 g/mol
LogP0.13
Rot. Bonds8

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 55402104) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID55402104
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)ccc1OC
InChIInChI=1S/C18H27N3O7S/c1-18(2,3)20-15(22)10-21(5)16(23)11-28-17(24)12-7-8-13(27-6)14(9-12)29(25,26)19-4/h7-9,19H,10-11H2,1-6H3,(H,20,22)
InChIKeyZUXCJGGMTQWRFB-UHFFFAOYSA-N
XLogP0.13
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974292
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200500
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289508
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 9014273
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018400
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228937
2-[[2-(4-acetyl-2-methoxyphenoxy)acetyl]-methylamino]-N-tert-butylacetamide
CID 8808299
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015926
[2-(3-methylbutylamino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974295
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974236
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 40666691
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate (CID 55402104) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)ccc1OC.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is ZUXCJGGMTQWRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-18(2,3)20-15(22)10-21(5)16(23)11-28-17(24)12-7-8-13(27-6)14(9-12)29(25,26)19-4/h7-9,19H,10-11H2,1-6H3,(H,20,22).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 429.50 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 55402104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).