[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C20H24N2O6S — CID 7890501

IUPAC[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2OC)cc1
InChIInChI=1S/C20H24N2O6S/c1-4-14-5-7-15(8-6-14)13(2)22-19(23)12-28-20(24)17-11-16(29(21,25)26)9-10-18(17)27-3/h5-11,13H,4,12H2,1-3H3,(H,22,23)(H2,21,25,26)/t13-/m0/s1
InChIKeyKBVCVOBWGOWSJO-ZDUSSCGKSA-N
MW420.49 g/mol
LogP1.94
Rot. Bonds8

About [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7890501) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID7890501
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2OC)cc1
InChIInChI=1S/C20H24N2O6S/c1-4-14-5-7-15(8-6-14)13(2)22-19(23)12-28-20(24)17-11-16(29(21,25)26)9-10-18(17)27-3/h5-11,13H,4,12H2,1-3H3,(H,22,23)(H2,21,25,26)/t13-/m0/s1
InChIKeyKBVCVOBWGOWSJO-ZDUSSCGKSA-N
XLogP1.94
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate with MolForge

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-2-methoxy-5-sulfamoylbenzamide
CID 51164410
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7467931
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 4-ethylbenzoate
CID 9230085
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 46792843
[2-oxo-2-[[(1R)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 2-ethoxybenzoate
CID 9197483
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46630070
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775245
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826214
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518490
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667459
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 3-methoxybenzoate
CID 9019237

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 7890501) is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is CCc1ccc([C@H](C)NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2OC)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is KBVCVOBWGOWSJO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-4-14-5-7-15(8-6-14)13(2)22-19(23)12-28-20(24)17-11-16(29(21,25)26)9-10-18(17)27-3/h5-11,13H,4,12H2,1-3H3,(H,22,23)(H2,21,25,26)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 420.49 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7890501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).