[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C24H27N3O5S — CID 55315367

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H27N3O5S/c1-18(24(29)26-21-7-5-6-20(16-21)17-25)32-23(28)13-10-19-8-11-22(12-9-19)33(30,31)27-14-3-2-4-15-27/h5-9,11-12,16,18H,2-4,10,13-15H2,1H3,(H,26,29)
InChIKeyFVPCEGBKDSDTFC-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.24
Rot. Bonds8

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 55315367) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID55315367
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H27N3O5S/c1-18(24(29)26-21-7-5-6-20(16-21)17-25)32-23(28)13-10-19-8-11-22(12-9-19)33(30,31)27-14-3-2-4-15-27/h5-9,11-12,16,18H,2-4,10,13-15H2,1H3,(H,26,29)
InChIKeyFVPCEGBKDSDTFC-UHFFFAOYSA-N
XLogP3.24
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553005
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 46624378
N-(3-cyanophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2710397
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 8580447
(2R)-N-(3-cyanophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7594080
(2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9414961
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
CID 7874721
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442495
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632549
N-(3-cyanophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 4969649

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 55315367) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is CC(OC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is FVPCEGBKDSDTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-18(24(29)26-21-7-5-6-20(16-21)17-25)32-23(28)13-10-19-8-11-22(12-9-19)33(30,31)27-14-3-2-4-15-27/h5-9,11-12,16,18H,2-4,10,13-15H2,1H3,(H,26,29).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 469.56 g/mol, XLogP of 3.24, 8 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-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 55315367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).