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

C19H18ClNO5S — CID 8603248

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1
InChIInChI=1S/C19H18ClNO5S/c1-27(24,25)14-9-10-16(20)15(11-14)19(23)26-17(12-5-3-2-4-6-12)18(22)21-13-7-8-13/h2-6,9-11,13,17H,7-8H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyYFLSYJTVCUTICB-KRWDZBQOSA-N
MW407.88 g/mol
LogP2.92
Rot. Bonds6

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

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 8603248) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID8603248
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1
InChIInChI=1S/C19H18ClNO5S/c1-27(24,25)14-9-10-16(20)15(11-14)19(23)26-17(12-5-3-2-4-6-12)18(22)21-13-7-8-13/h2-6,9-11,13,17H,7-8H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyYFLSYJTVCUTICB-KRWDZBQOSA-N
XLogP2.92
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55391996
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7725973
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517587
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517612
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502430
[(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-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 18198939
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-ethylsulfanylbenzoate
CID 8722117
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 8641481

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate (CID 8603248) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is YFLSYJTVCUTICB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-27(24,25)14-9-10-16(20)15(11-14)19(23)26-17(12-5-3-2-4-6-12)18(22)21-13-7-8-13/h2-6,9-11,13,17H,7-8H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 407.88 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 8603248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).