[4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C28H39NO5S — CID 23547581

IUPAC[4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCS(=O)(=O)NCCc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H39NO5S/c1-3-4-5-6-7-8-9-10-23-35(31,32)29-22-21-25-13-18-27(19-14-25)34-28(30)20-15-24-11-16-26(33-2)17-12-24/h11-20,29H,3-10,21-23H2,1-2H3/b20-15+
InChIKeyCOOMYNYUQWGVPQ-HMMYKYKNSA-N
MW501.69 g/mol
LogP5.92
Rot. Bonds17

About [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 23547581) has the molecular formula C28H39NO5S and a molecular weight of 501.69 g/mol. Its IUPAC name is [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID23547581
Molecular FormulaC28H39NO5S
Molecular Weight501.69 g/mol
Exact Mass501.25
IUPAC Name[4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCCCCCCCCCS(=O)(=O)NCCc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H39NO5S/c1-3-4-5-6-7-8-9-10-23-35(31,32)29-22-21-25-13-18-27(19-14-25)34-28(30)20-15-24-11-16-26(33-2)17-12-24/h11-20,29H,3-10,21-23H2,1-2H3/b20-15+
InChIKeyCOOMYNYUQWGVPQ-HMMYKYKNSA-N
XLogP5.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 57486654
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890

Frequently Asked Questions

What is the IUPAC name of [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 23547581) is [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is CCCCCCCCCCS(=O)(=O)NCCc1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is COOMYNYUQWGVPQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H39NO5S/c1-3-4-5-6-7-8-9-10-23-35(31,32)29-22-21-25-13-18-27(19-14-25)34-28(30)20-15-24-11-16-26(33-2)17-12-24/h11-20,29H,3-10,21-23H2,1-2H3/b20-15+.
What are the key properties of [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 501.69 g/mol, XLogP of 5.92, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(decylsulfonylamino)ethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 23547581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).