[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate

C18H18ClNO5S — CID 2503150

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H18ClNO5S/c1-12(13-6-4-3-5-7-13)20-17(21)11-25-18(22)15-10-14(26(2,23)24)8-9-16(15)19/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyHFEGLHJSXXNXRD-LBPRGKRZSA-N
MW395.86 g/mol
LogP2.78
Rot. Bonds6

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 2503150) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID2503150
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl)c1ccccc1
InChIInChI=1S/C18H18ClNO5S/c1-12(13-6-4-3-5-7-13)20-17(21)11-25-18(22)15-10-14(26(2,23)24)8-9-16(15)19/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyHFEGLHJSXXNXRD-LBPRGKRZSA-N
XLogP2.78
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524366
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510286
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 46792843
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502861
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503054
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993837
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 18082132

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate (CID 2503150) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate is C[C@H](NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is HFEGLHJSXXNXRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12(13-6-4-3-5-7-13)20-17(21)11-25-18(22)15-10-14(26(2,23)24)8-9-16(15)19/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 2503150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).