(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C23H29NO4S — CID 3978081

IUPAC(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29NO4S/c1-6-24(7-2)29(26,27)21-15-8-18(9-16-21)10-17-22(25)28-20-13-11-19(12-14-20)23(3,4)5/h8-17H,6-7H2,1-5H3
InChIKeyHWFWSQYMQDQKNO-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.63
Rot. Bonds7

About (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 3978081) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID3978081
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H29NO4S/c1-6-24(7-2)29(26,27)21-15-8-18(9-16-21)10-17-22(25)28-20-13-11-19(12-14-20)23(3,4)5/h8-17H,6-7H2,1-5H3
InChIKeyHWFWSQYMQDQKNO-UHFFFAOYSA-N
XLogP4.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319
2-(4-ethoxyphenoxy)ethyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4566695
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 31114886
cyclohexyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 75981739
N-[4-(diethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1293099
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578921
(2-benzamido-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 55315296
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24584151
(2-anilino-2-oxoethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579080
(2-amino-2-oxo-1-phenylethyl) (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16596571
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2579057
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 4291108

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 3978081) is (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(C=CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is HWFWSQYMQDQKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-6-24(7-2)29(26,27)21-15-8-18(9-16-21)10-17-22(25)28-20-13-11-19(12-14-20)23(3,4)5/h8-17H,6-7H2,1-5H3.
What are the key properties of (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 415.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 3978081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).