[2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate

C17H17ClN2O6S — CID 8865196

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H17ClN2O6S/c1-11(26-14-7-5-12(18)6-8-14)17(22)25-10-16(21)20-13-3-2-4-15(9-13)27(19,23)24/h2-9,11H,10H2,1H3,(H,20,21)(H2,19,23,24)/t11-/m0/s1
InChIKeyNYAOVVJVYDBPGT-NSHDSACASA-N
MW412.85 g/mol
LogP1.94
Rot. Bonds7

About [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate

[2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate (PubChem CID 8865196) has the molecular formula C17H17ClN2O6S and a molecular weight of 412.85 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate
PubChem CID8865196
Molecular FormulaC17H17ClN2O6S
Molecular Weight412.85 g/mol
Exact Mass412.05
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H17ClN2O6S/c1-11(26-14-7-5-12(18)6-8-14)17(22)25-10-16(21)20-13-3-2-4-15(9-13)27(19,23)24/h2-9,11H,10H2,1H3,(H,20,21)(H2,19,23,24)/t11-/m0/s1
InChIKeyNYAOVVJVYDBPGT-NSHDSACASA-N
XLogP1.94
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867150
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 7193300
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2,5-dichlorobenzoate
CID 7723007
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865297
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 4050676
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-fluorobenzoate
CID 8620088
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23995591
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-phenoxypropanoate
CID 55366679
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833680
2-(4-chlorophenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9137559
2-(2,4-dichlorophenoxy)-N-(3-sulfamoylphenyl)acetamide
CID 9413124

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate (CID 8865196) is [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate is C[C@H](Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate?
The InChIKey is NYAOVVJVYDBPGT-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN2O6S/c1-11(26-14-7-5-12(18)6-8-14)17(22)25-10-16(21)20-13-3-2-4-15(9-13)27(19,23)24/h2-9,11H,10H2,1H3,(H,20,21)(H2,19,23,24)/t11-/m0/s1.
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate has a molecular weight of 412.85 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] (2S)-2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 8865196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).