[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate

C20H25ClN2O5S — CID 16525227

IUPAC[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H25ClN2O5S/c1-3-4-6-9-19(24)28-15(2)20(25)22-18-14-16(10-11-17(18)21)29(26,27)23-12-7-5-8-13-23/h3-4,6,9-11,14-15H,5,7-8,12-13H2,1-2H3,(H,22,25)/b4-3+,9-6+
InChIKeyLEZIDINFDFHDRP-JAFPNSLJSA-N
MW440.95 g/mol
LogP3.52
Rot. Bonds7

About [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate

[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 16525227) has the molecular formula C20H25ClN2O5S and a molecular weight of 440.95 g/mol. Its IUPAC name is [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID16525227
Molecular FormulaC20H25ClN2O5S
Molecular Weight440.95 g/mol
Exact Mass440.12
IUPAC Name[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H25ClN2O5S/c1-3-4-6-9-19(24)28-15(2)20(25)22-18-14-16(10-11-17(18)21)29(26,27)23-12-7-5-8-13-23/h3-4,6,9-11,14-15H,5,7-8,12-13H2,1-2H3,(H,22,25)/b4-3+,9-6+
InChIKeyLEZIDINFDFHDRP-JAFPNSLJSA-N
XLogP3.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 16525805
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
[(2S)-1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 26450714
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020994
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 55419173
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 7779075
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 40987351
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 17443656
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2394866

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate (CID 16525227) is [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is LEZIDINFDFHDRP-JAFPNSLJSA-N. The full InChI is InChI=1S/C20H25ClN2O5S/c1-3-4-6-9-19(24)28-15(2)20(25)22-18-14-16(10-11-17(18)21)29(26,27)23-12-7-5-8-13-23/h3-4,6,9-11,14-15H,5,7-8,12-13H2,1-2H3,(H,22,25)/b4-3+,9-6+.
What are the key properties of [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
[1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 440.95 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-piperidin-1-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 16525227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).