[2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate

C20H28N2O6S — CID 9080829

IUPAC[2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C
InChIInChI=1S/C20H28N2O6S/c1-4-8-20(24)27-14-19(23)21-17-13-16(9-10-18(17)28-15(2)3)29(25,26)22-11-6-5-7-12-22/h4,8-10,13,15H,5-7,11-12,14H2,1-3H3,(H,21,23)/b8-4+
InChIKeyDTAKQXDDTNRNSE-XBXARRHUSA-N
MW424.52 g/mol
LogP2.71
Rot. Bonds8

About [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate

[2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate (PubChem CID 9080829) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate
PubChem CID9080829
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name[2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C
InChIInChI=1S/C20H28N2O6S/c1-4-8-20(24)27-14-19(23)21-17-13-16(9-10-18(17)28-15(2)3)29(25,26)22-11-6-5-7-12-22/h4,8-10,13,15H,5-7,11-12,14H2,1-3H3,(H,21,23)/b8-4+
InChIKeyDTAKQXDDTNRNSE-XBXARRHUSA-N
XLogP2.71
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)cyclobutanecarboxamide
CID 7761073
N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-4-thiophen-2-ylbutanamide
CID 26265407
2-methylsulfanyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)propanamide
CID 43077603
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169
cis-(1S,2R)-2-methyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 26265477
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618300
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4279817
2-(2-methylindol-1-yl)-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide
CID 16566576
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717539
5-methyl-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)thiophene-2-carboxamide
CID 26265454
N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-4-(trifluoromethyl)benzamide
CID 5110890

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate?
The IUPAC name of [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate (CID 9080829) is [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate?
The canonical SMILES for [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C.
What is the InChIKey of [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate?
The InChIKey is DTAKQXDDTNRNSE-XBXARRHUSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-4-8-20(24)27-14-19(23)21-17-13-16(9-10-18(17)28-15(2)3)29(25,26)22-11-6-5-7-12-22/h4,8-10,13,15H,5-7,11-12,14H2,1-3H3,(H,21,23)/b8-4+.
What are the key properties of [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate?
[2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate has a molecular weight of 424.52 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyanilino)ethyl] (E)-but-2-enoate is sourced from PubChem (CID 9080829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).