[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate

C21H27N3O6S2 — CID 55403385

IUPAC[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1
InChIInChI=1S/C21H27N3O6S2/c1-21(2,3)23-18(25)13-24(4)19(26)14-30-20(27)15-7-5-9-17(11-15)32(28,29)22-12-16-8-6-10-31-16/h5-11,22H,12-14H2,1-4H3,(H,23,25)
InChIKeyVHWHSLSOXYTYFX-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.76
Rot. Bonds9

About [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate (PubChem CID 55403385) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
PubChem CID55403385
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC Name[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
SMILESCN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1
InChIInChI=1S/C21H27N3O6S2/c1-21(2,3)23-18(25)13-24(4)19(26)14-30-20(27)15-7-5-9-17(11-15)32(28,29)22-12-16-8-6-10-31-16/h5-11,22H,12-14H2,1-4H3,(H,23,25)
InChIKeyVHWHSLSOXYTYFX-UHFFFAOYSA-N
XLogP1.76
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chlorobenzoate
CID 9014273
N-ethyl-N-methyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 134063264
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55481325
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42003252
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018400
(1,3-dioxoisoindol-2-yl)methyl 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 41451176
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 8520594
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55402104
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 9492559
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228937
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530670

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate (CID 55403385) is [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate is CN(CC(=O)NC(C)(C)C)C(=O)COC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1.
What is the InChIKey of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
The InChIKey is VHWHSLSOXYTYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-21(2,3)23-18(25)13-24(4)19(26)14-30-20(27)15-7-5-9-17(11-15)32(28,29)22-12-16-8-6-10-31-16/h5-11,22H,12-14H2,1-4H3,(H,23,25).
What are the key properties of [2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate?
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate has a molecular weight of 481.60 g/mol, XLogP of 1.76, 9 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] 3-(thiophen-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55403385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).