[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate

C18H20N2O6S — CID 9019237

IUPAC[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H20N2O6S/c1-12(13-6-8-16(9-7-13)27(19,23)24)20-17(21)11-26-18(22)14-4-3-5-15(10-14)25-2/h3-10,12H,11H2,1-2H3,(H,20,21)(H2,19,23,24)/t12-/m0/s1
InChIKeyPDMCPCZBIILQCA-LBPRGKRZSA-N
MW392.43 g/mol
LogP1.38
Rot. Bonds7

About [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate

[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate (PubChem CID 9019237) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate
PubChem CID9019237
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H20N2O6S/c1-12(13-6-8-16(9-7-13)27(19,23)24)20-17(21)11-26-18(22)14-4-3-5-15(10-14)25-2/h3-10,12H,11H2,1-2H3,(H,20,21)(H2,19,23,24)/t12-/m0/s1
InChIKeyPDMCPCZBIILQCA-LBPRGKRZSA-N
XLogP1.38
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate with MolForge

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Related Compounds

[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860533
3-O-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860665
[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 46860550
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 4-ethylbenzoate
CID 9230085
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] (2R)-2-(3-methylphenoxy)propanoate
CID 8846555
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 2-(4-methoxyphenyl)acetate
CID 9201232
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 4-ethylbenzoate
CID 50929606
[2-oxo-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
CID 9008710
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 50929744
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881831
3-(difluoromethoxy)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]benzamide
CID 2537276
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 2-(2-methoxyphenyl)acetate
CID 9336979

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate (CID 9019237) is [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate?
The InChIKey is PDMCPCZBIILQCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-12(13-6-8-16(9-7-13)27(19,23)24)20-17(21)11-26-18(22)14-4-3-5-15(10-14)25-2/h3-10,12H,11H2,1-2H3,(H,20,21)(H2,19,23,24)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate?
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate has a molecular weight of 392.43 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate is sourced from PubChem (CID 9019237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).