[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C26H34N2O7S — CID 6110421

IUPAC[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C26H34N2O7S/c1-33-22-4-2-18(13-23(22)36(31,32)28-6-8-34-9-7-28)3-5-25(30)35-17-24(29)27-26-14-19-10-20(15-26)12-21(11-19)16-26/h2-5,13,19-21H,6-12,14-17H2,1H3,(H,27,29)/b5-3+
InChIKeyQCTZNDNGUWDXPQ-HWKANZROSA-N
MW518.63 g/mol
LogP2.36
Rot. Bonds8

About [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate

[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 6110421) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID6110421
Molecular FormulaC26H34N2O7S
Molecular Weight518.63 g/mol
Exact Mass518.21
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C26H34N2O7S/c1-33-22-4-2-18(13-23(22)36(31,32)28-6-8-34-9-7-28)3-5-25(30)35-17-24(29)27-26-14-19-10-20(15-26)12-21(11-19)16-26/h2-5,13,19-21H,6-12,14-17H2,1H3,(H,27,29)/b5-3+
InChIKeyQCTZNDNGUWDXPQ-HWKANZROSA-N
XLogP2.36
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4840225
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4027660
(3-fluorophenyl)methyl (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 18277205
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3577792
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-pentan-3-ylprop-2-enamide
CID 4801939
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883105
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2622921
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6186952
N-(3,5-dimethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71903951
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2679093
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N'-[2-(3-methylphenoxy)acetyl]prop-2-enehydrazide
CID 4037434
N-(4-acetylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4853468

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 6110421) is [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is QCTZNDNGUWDXPQ-HWKANZROSA-N. The full InChI is InChI=1S/C26H34N2O7S/c1-33-22-4-2-18(13-23(22)36(31,32)28-6-8-34-9-7-28)3-5-25(30)35-17-24(29)27-26-14-19-10-20(15-26)12-21(11-19)16-26/h2-5,13,19-21H,6-12,14-17H2,1H3,(H,27,29)/b5-3+.
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 518.63 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 6110421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).