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

C21H21N3O6S — CID 55313585

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H21N3O6S/c1-15(20(25)23-19-8-3-2-5-17(19)14-22)30-21(26)16-6-4-7-18(13-16)31(27,28)24-9-11-29-12-10-24/h2-8,13,15H,9-12H2,1H3,(H,23,25)
InChIKeyPKZJWWFWGHYLQG-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.76
Rot. Bonds6

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

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 55313585) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID55313585
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H21N3O6S/c1-15(20(25)23-19-8-3-2-5-17(19)14-22)30-21(26)16-6-4-7-18(13-16)31(27,28)24-9-11-29-12-10-24/h2-8,13,15H,9-12H2,1H3,(H,23,25)
InChIKeyPKZJWWFWGHYLQG-UHFFFAOYSA-N
XLogP1.76
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42973039
(2R)-N-(2-cyanophenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 7612928
[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2508494
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 5029148
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699481
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521687
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981246

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate (CID 55313585) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PKZJWWFWGHYLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-15(20(25)23-19-8-3-2-5-17(19)14-22)30-21(26)16-6-4-7-18(13-16)31(27,28)24-9-11-29-12-10-24/h2-8,13,15H,9-12H2,1H3,(H,23,25).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 443.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 55313585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).