[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C27H28N2O5S — CID 42120681

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H28N2O5S/c1-3-29(4-2)35(32,33)23-17-14-21(15-18-23)16-19-27(31)34-20-26(30)28-25-13-9-8-12-24(25)22-10-6-5-7-11-22/h5-19H,3-4,20H2,1-2H3,(H,28,30)/b19-16+
InChIKeyHGKQJZCPAKRYSM-KNTRCKAVSA-N
MW492.60 g/mol
LogP4.58
Rot. Bonds10

About [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 42120681) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID42120681
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H28N2O5S/c1-3-29(4-2)35(32,33)23-17-14-21(15-18-23)16-19-27(31)34-20-26(30)28-25-13-9-8-12-24(25)22-10-6-5-7-11-22/h5-19H,3-4,20H2,1-2H3,(H,28,30)/b19-16+
InChIKeyHGKQJZCPAKRYSM-KNTRCKAVSA-N
XLogP4.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4795529
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578921
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849552
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2358515
[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 71953474
(2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31712291
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142790
[2-oxo-2-(2-phenylanilino)ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4604786
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 3692079

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 42120681) is [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is HGKQJZCPAKRYSM-KNTRCKAVSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-29(4-2)35(32,33)23-17-14-21(15-18-23)16-19-27(31)34-20-26(30)28-25-13-9-8-12-24(25)22-10-6-5-7-11-22/h5-19H,3-4,20H2,1-2H3,(H,28,30)/b19-16+.
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 492.60 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 42120681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).