[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate

C19H24N2O5S — CID 2618300

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H24N2O5S/c1-2-3-5-8-19(23)26-15-18(22)20-16-9-11-17(12-10-16)27(24,25)21-13-6-4-7-14-21/h2-3,5,8-12H,4,6-7,13-15H2,1H3,(H,20,22)/b3-2+,8-5+
InChIKeyDJDKBJRZILIDIT-YNRRLODASA-N
MW392.48 g/mol
LogP2.48
Rot. Bonds7

About [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 2618300) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID2618300
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H24N2O5S/c1-2-3-5-8-19(23)26-15-18(22)20-16-9-11-17(12-10-16)27(24,25)21-13-6-4-7-14-21/h2-3,5,8-12H,4,6-7,13-15H2,1H3,(H,20,22)/b3-2+,8-5+
InChIKeyDJDKBJRZILIDIT-YNRRLODASA-N
XLogP2.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.48
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

[2-(4-ethoxyanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3933869
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] cyclohexanecarboxylate
CID 4036102
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6082477
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-acetamidopropanoate
CID 7197704
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8760066
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methylbenzoate
CID 2563126
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091
[2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate
CID 9080829

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate (CID 2618300) is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is DJDKBJRZILIDIT-YNRRLODASA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-2-3-5-8-19(23)26-15-18(22)20-16-9-11-17(12-10-16)27(24,25)21-13-6-4-7-14-21/h2-3,5,8-12H,4,6-7,13-15H2,1H3,(H,20,22)/b3-2+,8-5+.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 392.48 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 2618300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).