ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate

C22H26N2O5S — CID 35893668

IUPACethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26N2O5S/c1-5-29-20(25)15-8-16-6-11-18(12-7-16)23-21(26)17-9-13-19(14-10-17)30(27,28)24-22(2,3)4/h6-15,24H,5H2,1-4H3,(H,23,26)/b15-8+
InChIKeyCMYFSLIPZJJSNQ-OVCLIPMQSA-N
MW430.53 g/mol
LogP3.59
Rot. Bonds7

About ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate (PubChem CID 35893668) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
PubChem CID35893668
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Nameethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H26N2O5S/c1-5-29-20(25)15-8-16-6-11-18(12-7-16)23-21(26)17-9-13-19(14-10-17)30(27,28)24-22(2,3)4/h6-15,24H,5H2,1-4H3,(H,23,26)/b15-8+
InChIKeyCMYFSLIPZJJSNQ-OVCLIPMQSA-N
XLogP3.59
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]phenyl]prop-2-enoate
CID 25352936
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
methyl 3-[4-(tert-butylsulfamoyl)phenyl]prop-2-enoate
CID 71948451
ethyl (E)-3-[4-[[4-(difluoromethoxy)benzoyl]amino]phenyl]prop-2-enoate
CID 27902221
ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate
CID 17097498
4-[[4-(tert-butylsulfamoyl)benzoyl]amino]-N,N-diethylbenzamide
CID 34317793
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl (E)-3-[4-[(4-fluorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 35951214
N-[4-(tert-butylsulfamoyl)phenyl]-4-pentoxybenzamide
CID 4935093
[4-[[4-(tert-butylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 1311332
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate (CID 35893668) is ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate?
The InChIKey is CMYFSLIPZJJSNQ-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-5-29-20(25)15-8-16-6-11-18(12-7-16)23-21(26)17-9-13-19(14-10-17)30(27,28)24-22(2,3)4/h6-15,24H,5H2,1-4H3,(H,23,26)/b15-8+.
What are the key properties of ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate has a molecular weight of 430.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[4-(tert-butylsulfamoyl)benzoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 35893668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).