[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate

C16H20ClN3O5S — CID 7974952

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1
InChIInChI=1S/C16H20ClN3O5S/c1-10(2)16(3,9-18)20-14(21)8-25-15(22)12-7-11(5-6-13(12)17)26(23,24)19-4/h5-7,10,19H,8H2,1-4H3,(H,20,21)/t16-/m1/s1
InChIKeyZVDDEPNDIAQJES-MRXNPFEDSA-N
MW401.87 g/mol
LogP1.46
Rot. Bonds7

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate (PubChem CID 7974952) has the molecular formula C16H20ClN3O5S and a molecular weight of 401.87 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
PubChem CID7974952
Molecular FormulaC16H20ClN3O5S
Molecular Weight401.87 g/mol
Exact Mass401.08
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1
InChIInChI=1S/C16H20ClN3O5S/c1-10(2)16(3,9-18)20-14(21)8-25-15(22)12-7-11(5-6-13(12)17)26(23,24)19-4/h5-7,10,19H,8H2,1-4H3,(H,20,21)/t16-/m1/s1
InChIKeyZVDDEPNDIAQJES-MRXNPFEDSA-N
XLogP1.46
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975098
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849389
[2-(3-methylbutylamino)-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7974945
2-oxopropyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975114
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2650922
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651143
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2651144
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567821
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2651247
[2-(tert-butylamino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085308

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate (CID 7974952) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate?
The InChIKey is ZVDDEPNDIAQJES-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20ClN3O5S/c1-10(2)16(3,9-18)20-14(21)8-25-15(22)12-7-11(5-6-13(12)17)26(23,24)19-4/h5-7,10,19H,8H2,1-4H3,(H,20,21)/t16-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate has a molecular weight of 401.87 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7974952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).