[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate

C18H19N3O6S — CID 8632761

IUPAC[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccco1
InChIInChI=1S/C18H19N3O6S/c1-13(16-4-2-11-26-16)21-17(22)12-27-18(23)14-5-7-15(8-6-14)28(24,25)20-10-3-9-19/h2,4-8,11,13,20H,3,10,12H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyKWWPVJFLVZHWDJ-CYBMUJFWSA-N
MW405.43 g/mol
LogP1.51
Rot. Bonds9

About [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate

[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 8632761) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID8632761
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccco1
InChIInChI=1S/C18H19N3O6S/c1-13(16-4-2-11-26-16)21-17(22)12-27-18(23)14-5-7-15(8-6-14)28(24,25)20-10-3-9-19/h2,4-8,11,13,20H,3,10,12H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyKWWPVJFLVZHWDJ-CYBMUJFWSA-N
XLogP1.51
TPSA138.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8509036
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201966
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-acetamidoethyl)benzoate
CID 41324398
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
3-[(4-chlorophenyl)sulfonylamino]-N-[(1R)-1-(furan-2-yl)ethyl]propanamide
CID 9482091
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
[2-(4-nitroanilino)-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 18277256
2-[(4-fluorophenyl)sulfonylamino]-N-[1-(furan-2-yl)ethyl]acetamide
CID 166191856
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 18085655
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530924

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 8632761) is [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is C[C@@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccco1.
What is the InChIKey of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is KWWPVJFLVZHWDJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-13(16-4-2-11-26-16)21-17(22)12-27-18(23)14-5-7-15(8-6-14)28(24,25)20-10-3-9-19/h2,4-8,11,13,20H,3,10,12H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate?
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 405.43 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 8632761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).