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

C21H23NO4S — CID 70513692

IUPACethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(CCNS(=O)(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-26-21(23)13-12-19-8-10-20(11-9-19)14-16-22-27(24,25)17-15-18-6-4-3-5-7-18/h3-13,15,17,22H,2,14,16H2,1H3/b13-12+,17-15?
InChIKeyHNWOGEHJKFEZRY-YQIPHYSDSA-N
MW385.49 g/mol
LogP3.40
Rot. Bonds9

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

ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate (PubChem CID 70513692) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate
PubChem CID70513692
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(CCNS(=O)(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C21H23NO4S/c1-2-26-21(23)13-12-19-8-10-20(11-9-19)14-16-22-27(24,25)17-15-18-6-4-3-5-7-18/h3-13,15,17,22H,2,14,16H2,1H3/b13-12+,17-15?
InChIKeyHNWOGEHJKFEZRY-YQIPHYSDSA-N
XLogP3.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid
CID 54514129
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid
CID 12945837
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
(E)-N-(2-aminoethyl)-2-phenylethenesulfonamide
CID 43603519
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
(E)-N-ethyl-2-phenylethenesulfonamide
CID 43212835
(E)-N-[2-(ethylamino)ethyl]-2-phenylethenesulfonamide
CID 55100588

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate (CID 70513692) is ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(CCNS(=O)(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate?
The InChIKey is HNWOGEHJKFEZRY-YQIPHYSDSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-2-26-21(23)13-12-19-8-10-20(11-9-19)14-16-22-27(24,25)17-15-18-6-4-3-5-7-18/h3-13,15,17,22H,2,14,16H2,1H3/b13-12+,17-15?.
What are the key properties of ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate has a molecular weight of 385.49 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 70513692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).