[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate

C20H21NO5S — CID 55391996

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OC(C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-13-8-11-16(27(2,24)25)12-17(13)20(23)26-18(14-6-4-3-5-7-14)19(22)21-15-9-10-15/h3-8,11-12,15,18H,9-10H2,1-2H3,(H,21,22)
InChIKeyDWSDIWSWOYLUTL-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.58
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 55391996) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID55391996
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)OC(C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C20H21NO5S/c1-13-8-11-16(27(2,24)25)12-17(13)20(23)26-18(14-6-4-3-5-7-14)19(22)21-15-9-10-15/h3-8,11-12,15,18H,9-10H2,1-2H3,(H,21,22)
InChIKeyDWSDIWSWOYLUTL-UHFFFAOYSA-N
XLogP2.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 8603248
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518158
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 42981819
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 18198939
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 8641481
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 9414572
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 27799895
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-ethylsulfanylbenzoate
CID 8722117
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 55390190
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7725973
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927503

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate (CID 55391996) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1ccc(S(C)(=O)=O)cc1C(=O)OC(C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is DWSDIWSWOYLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-8-11-16(27(2,24)25)12-17(13)20(23)26-18(14-6-4-3-5-7-14)19(22)21-15-9-10-15/h3-8,11-12,15,18H,9-10H2,1-2H3,(H,21,22).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 387.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 55391996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).