[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C22H23N3O7S — CID 42973039

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H23N3O7S/c1-15(21(26)24-18-6-4-3-5-17(18)14-23)32-22(27)16-7-8-19(30-2)20(13-16)33(28,29)25-9-11-31-12-10-25/h3-8,13,15H,9-12H2,1-2H3,(H,24,26)
InChIKeyIMZWHMZFMDSMHU-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.77
Rot. Bonds7

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 42973039) has the molecular formula C22H23N3O7S and a molecular weight of 473.51 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID42973039
Molecular FormulaC22H23N3O7S
Molecular Weight473.51 g/mol
Exact Mass473.13
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H23N3O7S/c1-15(21(26)24-18-6-4-3-5-17(18)14-23)32-22(27)16-7-8-19(30-2)20(13-16)33(28,29)25-9-11-31-12-10-25/h3-8,13,15H,9-12H2,1-2H3,(H,24,26)
InChIKeyIMZWHMZFMDSMHU-UHFFFAOYSA-N
XLogP1.77
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313585
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 3409715
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42980655
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42963448
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596359
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596363
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42898260
[(1R)-1-phenylethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 8873587
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 24982903
(2R)-N-(2-cyanophenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 7612928
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 42973039) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IMZWHMZFMDSMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S/c1-15(21(26)24-18-6-4-3-5-17(18)14-23)32-22(27)16-7-8-19(30-2)20(13-16)33(28,29)25-9-11-31-12-10-25/h3-8,13,15H,9-12H2,1-2H3,(H,24,26).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 473.51 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 42973039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).