[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate

C16H20ClN3O6S — CID 9383346

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N(C)CCC#N)c1
InChIInChI=1S/C16H20ClN3O6S/c1-11(15(21)19(2)9-5-8-18)26-16(22)13-10-12(6-7-14(13)17)27(23,24)20(3)25-4/h6-7,10-11H,5,9H2,1-4H3/t11-/m0/s1
InChIKeyVGPCHQHWQHLYRI-NSHDSACASA-N
MW417.87 g/mol
LogP1.44
Rot. Bonds8

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 9383346) has the molecular formula C16H20ClN3O6S and a molecular weight of 417.87 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID9383346
Molecular FormulaC16H20ClN3O6S
Molecular Weight417.87 g/mol
Exact Mass417.08
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N(C)CCC#N)c1
InChIInChI=1S/C16H20ClN3O6S/c1-11(15(21)19(2)9-5-8-18)26-16(22)13-10-12(6-7-14(13)17)27(23,24)20(3)25-4/h6-7,10-11H,5,9H2,1-4H3/t11-/m0/s1
InChIKeyVGPCHQHWQHLYRI-NSHDSACASA-N
XLogP1.44
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 8575596
[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 55390184
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 46792457
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952665
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739199
[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510116
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-bromo-5-[methoxy(methyl)sulfamoyl]benzoate
CID 24530995
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 8951363
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978281
N-(2-cyanoethyl)-2-[(3,4-dichlorophenyl)methyl-methylamino]-N-methylpropanamide
CID 78826410
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387313

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate (CID 9383346) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N(C)CCC#N)c1.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is VGPCHQHWQHLYRI-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClN3O6S/c1-11(15(21)19(2)9-5-8-18)26-16(22)13-10-12(6-7-14(13)17)27(23,24)20(3)25-4/h6-7,10-11H,5,9H2,1-4H3/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 417.87 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 9383346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).