[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate

C18H25ClN2O5S — CID 7975082

IUPAC[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)c1
InChIInChI=1S/C18H25ClN2O5S/c1-12(17(22)21-11-13-6-4-3-5-7-13)26-18(23)15-10-14(8-9-16(15)19)27(24,25)20-2/h8-10,12-13,20H,3-7,11H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyNKCACXAJQOFMLD-GFCCVEGCSA-N
MW416.93 g/mol
LogP2.49
Rot. Bonds7

About [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate

[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate (PubChem CID 7975082) has the molecular formula C18H25ClN2O5S and a molecular weight of 416.93 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
PubChem CID7975082
Molecular FormulaC18H25ClN2O5S
Molecular Weight416.93 g/mol
Exact Mass416.12
IUPAC Name[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)c1
InChIInChI=1S/C18H25ClN2O5S/c1-12(17(22)21-11-13-6-4-3-5-7-13)26-18(23)15-10-14(8-9-16(15)19)27(24,25)20-2/h8-10,12-13,20H,3-7,11H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyNKCACXAJQOFMLD-GFCCVEGCSA-N
XLogP2.49
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762575
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508986
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18102627
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8988481
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104173
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864798
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993938
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42902648
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975012
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 40699579
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7725973
2-chloro-N-(3-cyclopentylpropyl)-5-(methylsulfamoyl)benzamide
CID 38856928

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate (CID 7975082) is [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)c1.
What is the InChIKey of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
The InChIKey is NKCACXAJQOFMLD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25ClN2O5S/c1-12(17(22)21-11-13-6-4-3-5-7-13)26-18(23)15-10-14(8-9-16(15)19)27(24,25)20-2/h8-10,12-13,20H,3-7,11H2,1-2H3,(H,21,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate has a molecular weight of 416.93 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7975082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).