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

C22H23N3O5S — CID 55313766

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C22H23N3O5S/c1-16(21(26)24-19-9-5-7-17(13-19)15-23)30-22(27)18-8-6-10-20(14-18)31(28,29)25-11-3-2-4-12-25/h5-10,13-14,16H,2-4,11-12H2,1H3,(H,24,26)
InChIKeyOXMWEHIWGMWROL-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.92
Rot. Bonds6

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

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 55313766) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID55313766
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C22H23N3O5S/c1-16(21(26)24-19-9-5-7-17(13-19)15-23)30-22(27)18-8-6-10-20(14-18)31(28,29)25-11-3-2-4-12-25/h5-10,13-14,16H,2-4,11-12H2,1H3,(H,24,26)
InChIKeyOXMWEHIWGMWROL-UHFFFAOYSA-N
XLogP2.92
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42963305
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315367
(2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9414961
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(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
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42900643
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (CID 55313766) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is OXMWEHIWGMWROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-16(21(26)24-19-9-5-7-17(13-19)15-23)30-22(27)18-8-6-10-20(14-18)31(28,29)25-11-3-2-4-12-25/h5-10,13-14,16H,2-4,11-12H2,1H3,(H,24,26).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 441.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55313766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).