[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate

C20H19N3O5S — CID 7973809

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C20H19N3O5S/c1-3-10-22-29(26,27)18-9-5-7-16(12-18)20(25)28-14(2)19(24)23-17-8-4-6-15(11-17)13-21/h3-9,11-12,14,22H,1,10H2,2H3,(H,23,24)/t14-/m1/s1
InChIKeyPGYRWMWWHMQEOD-CQSZACIVSA-N
MW413.46 g/mol
LogP2.21
Rot. Bonds8

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7973809) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
PubChem CID7973809
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C20H19N3O5S/c1-3-10-22-29(26,27)18-9-5-7-16(12-18)20(25)28-14(2)19(24)23-17-8-4-6-15(11-17)13-21/h3-9,11-12,14,22H,1,10H2,2H3,(H,23,24)/t14-/m1/s1
InChIKeyPGYRWMWWHMQEOD-CQSZACIVSA-N
XLogP2.21
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828390
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8836861
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(propylsulfamoyl)benzoate
CID 8884408

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate (CID 7973809) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is PGYRWMWWHMQEOD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-3-10-22-29(26,27)18-9-5-7-16(12-18)20(25)28-14(2)19(24)23-17-8-4-6-15(11-17)13-21/h3-9,11-12,14,22H,1,10H2,2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 413.46 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7973809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).