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

C16H22ClN3O6S — CID 8988481

IUPAC[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H22ClN3O6S/c1-9(13(21)19-15(23)20-16(2,3)4)26-14(22)11-8-10(6-7-12(11)17)27(24,25)18-5/h6-9,18H,1-5H3,(H2,19,20,21,23)/t9-/m1/s1
InChIKeyRJQKZFIRZYQRHQ-SECBINFHSA-N
MW419.89 g/mol
LogP1.42
Rot. Bonds5

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

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate (PubChem CID 8988481) has the molecular formula C16H22ClN3O6S and a molecular weight of 419.89 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
PubChem CID8988481
Molecular FormulaC16H22ClN3O6S
Molecular Weight419.89 g/mol
Exact Mass419.09
IUPAC Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C16H22ClN3O6S/c1-9(13(21)19-15(23)20-16(2,3)4)26-14(22)11-8-10(6-7-12(11)17)27(24,25)18-5/h6-9,18H,1-5H3,(H2,19,20,21,23)/t9-/m1/s1
InChIKeyRJQKZFIRZYQRHQ-SECBINFHSA-N
XLogP1.42
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55422267
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466276
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958755
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8988575
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975082
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975012
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 4542283
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 43001129
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104177
2-oxopropyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975114

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate (CID 8988481) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)c1.
What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
The InChIKey is RJQKZFIRZYQRHQ-SECBINFHSA-N. The full InChI is InChI=1S/C16H22ClN3O6S/c1-9(13(21)19-15(23)20-16(2,3)4)26-14(22)11-8-10(6-7-12(11)17)27(24,25)18-5/h6-9,18H,1-5H3,(H2,19,20,21,23)/t9-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate?
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate has a molecular weight of 419.89 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 8988481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).