(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate

C17H18N2O5S — CID 55492653

IUPAC(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C(N)=O)c2ccccc2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C17H18N2O5S/c1-10-8-13(9-14(11(10)2)25(19,22)23)17(21)24-15(16(18)20)12-6-4-3-5-7-12/h3-9,15H,1-2H3,(H2,18,20)(H2,19,22,23)
InChIKeyXYNUQNYKSIKJLZ-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.33
Rot. Bonds5

About (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate

(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate (PubChem CID 55492653) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate
PubChem CID55492653
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C(N)=O)c2ccccc2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C17H18N2O5S/c1-10-8-13(9-14(11(10)2)25(19,22)23)17(21)24-15(16(18)20)12-6-4-3-5-7-12/h3-9,15H,1-2H3,(H2,18,20)(H2,19,22,23)
InChIKeyXYNUQNYKSIKJLZ-UHFFFAOYSA-N
XLogP1.33
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 42931304
(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate
CID 55427927
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-sulfamoylbenzoate
CID 46660014
(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 43023367
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 46812224
(2-amino-2-oxo-1-phenylethyl) 2,5-dimethylbenzoate
CID 42886743
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55367214
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
CID 42983370
[(1R)-2-methoxy-2-oxo-1-phenylethyl] benzoate
CID 11747638
N-[2-(diethylamino)-2-phenylethyl]-3,4-dimethyl-5-sulfamoylbenzamide
CID 78822026

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate (CID 55492653) is (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OC(C(N)=O)c2ccccc2)cc(S(N)(=O)=O)c1C.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate?
The InChIKey is XYNUQNYKSIKJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-10-8-13(9-14(11(10)2)25(19,22)23)17(21)24-15(16(18)20)12-6-4-3-5-7-12/h3-9,15H,1-2H3,(H2,18,20)(H2,19,22,23).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate?
(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate has a molecular weight of 362.41 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 55492653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).