(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C19H22ClN3O6S — CID 4832794

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C19H22ClN3O6S/c1-11-8-23(9-12(2)29-11)30(26,27)18-6-14(4-5-16(18)20)19(25)28-10-17(24)15(7-21)13(3)22/h4-6,11-12H,8-10,22H2,1-3H3
InChIKeyLANCGODCGYZJLX-UHFFFAOYSA-N
MW455.92 g/mol
LogP1.62
Rot. Bonds6

About (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 4832794) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID4832794
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C19H22ClN3O6S/c1-11-8-23(9-12(2)29-11)30(26,27)18-6-14(4-5-16(18)20)19(25)28-10-17(24)15(7-21)13(3)22/h4-6,11-12H,8-10,22H2,1-3H3
InChIKeyLANCGODCGYZJLX-UHFFFAOYSA-N
XLogP1.62
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3623942
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 41117889
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42975530
(3,5-dimethylphenyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552941
(2-amino-2-oxo-1-phenylethyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16593272
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55544502
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42975531
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26918191
naphthalen-2-yl 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16552080

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 4832794) is (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC(N)=C(C#N)C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is LANCGODCGYZJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c1-11-8-23(9-12(2)29-11)30(26,27)18-6-14(4-5-16(18)20)19(25)28-10-17(24)15(7-21)13(3)22/h4-6,11-12H,8-10,22H2,1-3H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
(4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 455.92 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 4832794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).