[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

C17H24N2O7S — CID 8631230

IUPAC[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@H](C)C2CC2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C17H24N2O7S/c1-11(12-5-6-12)18-16(20)10-26-17(21)13-7-8-14(24-3)15(9-13)27(22,23)19(2)25-4/h7-9,11-12H,5-6,10H2,1-4H3,(H,18,20)/t11-/m1/s1
InChIKeyXJJRJTHFHUDBAI-LLVKDONJSA-N
MW400.45 g/mol
LogP0.95
Rot. Bonds9

About [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8631230) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8631230
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccc(C(=O)OCC(=O)N[C@H](C)C2CC2)cc1S(=O)(=O)N(C)OC
InChIInChI=1S/C17H24N2O7S/c1-11(12-5-6-12)18-16(20)10-26-17(21)13-7-8-14(24-3)15(9-13)27(22,23)19(2)25-4/h7-9,11-12H,5-6,10H2,1-4H3,(H,18,20)/t11-/m1/s1
InChIKeyXJJRJTHFHUDBAI-LLVKDONJSA-N
XLogP0.95
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540784
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722413
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722389
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490825
[2-oxo-2-(propylamino)ethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973353
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 8944489
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201392
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289552
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 9291086

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8631230) is [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is COc1ccc(C(=O)OCC(=O)N[C@H](C)C2CC2)cc1S(=O)(=O)N(C)OC.
What is the InChIKey of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is XJJRJTHFHUDBAI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-11(12-5-6-12)18-16(20)10-26-17(21)13-7-8-14(24-3)15(9-13)27(22,23)19(2)25-4/h7-9,11-12H,5-6,10H2,1-4H3,(H,18,20)/t11-/m1/s1.
What are the key properties of [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate?
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 400.45 g/mol, XLogP of 0.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8631230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).