(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate

C16H14ClNO5S — CID 42931304

IUPAC(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OC(C(N)=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C16H14ClNO5S/c1-24(21,22)13-9-11(7-8-12(13)17)16(20)23-14(15(18)19)10-5-3-2-4-6-10/h2-9,14H,1H3,(H2,18,19)
InChIKeyPMGNLYRHPYCWGX-UHFFFAOYSA-N
MW367.81 g/mol
LogP2.13
Rot. Bonds5

About (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate

(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate (PubChem CID 42931304) has the molecular formula C16H14ClNO5S and a molecular weight of 367.81 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
PubChem CID42931304
Molecular FormulaC16H14ClNO5S
Molecular Weight367.81 g/mol
Exact Mass367.03
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(=O)OC(C(N)=O)c2ccccc2)ccc1Cl
InChIInChI=1S/C16H14ClNO5S/c1-24(21,22)13-9-11(7-8-12(13)17)16(20)23-14(15(18)19)10-5-3-2-4-6-10/h2-9,14H,1H3,(H2,18,19)
InChIKeyPMGNLYRHPYCWGX-UHFFFAOYSA-N
XLogP2.13
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxy-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate
CID 43023367
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16593272
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 55498688
(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate
CID 55492653
(2-oxo-1,2-diphenylethyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46825504
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
4-chloro-N-(2,2-dimethyl-1-phenylpropyl)-3-methylsulfonylbenzamide
CID 55643084
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423539
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2416003
(2-benzamido-2-oxoethyl) 4-chloro-3-methylsulfonylbenzoate
CID 41423260
(2-amino-2-oxo-1-phenylethyl) 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 46691627

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate (CID 42931304) is (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate is CS(=O)(=O)c1cc(C(=O)OC(C(N)=O)c2ccccc2)ccc1Cl.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate?
The InChIKey is PMGNLYRHPYCWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S/c1-24(21,22)13-9-11(7-8-12(13)17)16(20)23-14(15(18)19)10-5-3-2-4-6-10/h2-9,14H,1H3,(H2,18,19).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate?
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate has a molecular weight of 367.81 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 4-chloro-3-methylsulfonylbenzoate is sourced from PubChem (CID 42931304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).