2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

C26H28N2O10S — CID 59017075

IUPAC2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C26H28N2O10S/c1-17(2)23(29)35-15-13-27-25(31)37-19-5-9-21(10-6-19)39(33,34)22-11-7-20(8-12-22)38-26(32)28-14-16-36-24(30)18(3)4/h5-12H,1,3,13-16H2,2,4H3,(H,27,31)(H,28,32)
InChIKeyDYSXXEZLOAYHPP-UHFFFAOYSA-N
MW560.58 g/mol
LogP2.93
Rot. Bonds12

About 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate

2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 59017075) has the molecular formula C26H28N2O10S and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID59017075
Molecular FormulaC26H28N2O10S
Molecular Weight560.58 g/mol
Exact Mass560.15
IUPAC Name2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C26H28N2O10S/c1-17(2)23(29)35-15-13-27-25(31)37-19-5-9-21(10-6-19)39(33,34)22-11-7-20(8-12-22)38-26(32)28-14-16-36-24(30)18(3)4/h5-12H,1,3,13-16H2,2,4H3,(H,27,31)(H,28,32)
InChIKeyDYSXXEZLOAYHPP-UHFFFAOYSA-N
XLogP2.93
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate (CID 59017075) is 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is DYSXXEZLOAYHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O10S/c1-17(2)23(29)35-15-13-27-25(31)37-19-5-9-21(10-6-19)39(33,34)22-11-7-20(8-12-22)38-26(32)28-14-16-36-24(30)18(3)4/h5-12H,1,3,13-16H2,2,4H3,(H,27,31)(H,28,32).
What are the key properties of 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate?
2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 560.58 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]sulfonylphenoxy]carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59017075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).