[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate

C16H18ClN3O5S — CID 7975098

IUPAC[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c1
InChIInChI=1S/C16H18ClN3O5S/c1-16(9-18,10-3-4-10)20-14(21)8-25-15(22)12-7-11(5-6-13(12)17)26(23,24)19-2/h5-7,10,19H,3-4,8H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyHECKEGLJEDQKSG-INIZCTEOSA-N
MW399.86 g/mol
LogP1.21
Rot. Bonds7

About [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate (PubChem CID 7975098) has the molecular formula C16H18ClN3O5S and a molecular weight of 399.86 g/mol. Its IUPAC name is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
PubChem CID7975098
Molecular FormulaC16H18ClN3O5S
Molecular Weight399.86 g/mol
Exact Mass399.07
IUPAC Name[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c1
InChIInChI=1S/C16H18ClN3O5S/c1-16(9-18,10-3-4-10)20-14(21)8-25-15(22)12-7-11(5-6-13(12)17)26(23,24)19-2/h5-7,10,19H,3-4,8H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyHECKEGLJEDQKSG-INIZCTEOSA-N
XLogP1.21
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974952
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7851956
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232
2-oxopropyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975114
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570163
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611242
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2R)-2-[(2-chlorobenzoyl)amino]propanoate
CID 9108875
[2-(3-methylbutylamino)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974945
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate (CID 7975098) is [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@@](C)(C#N)C2CC2)c1.
What is the InChIKey of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate?
The InChIKey is HECKEGLJEDQKSG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18ClN3O5S/c1-16(9-18,10-3-4-10)20-14(21)8-25-15(22)12-7-11(5-6-13(12)17)26(23,24)19-2/h5-7,10,19H,3-4,8H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate?
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate has a molecular weight of 399.86 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7975098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).