2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

C20H23NO5S — CID 7827992

IUPAC2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESCc1ccccc1OCCOC(=O)CCNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-17-7-5-6-10-19(17)25-14-15-26-20(22)11-13-21-27(23,24)16-12-18-8-3-2-4-9-18/h2-10,12,16,21H,11,13-15H2,1H3/b16-12+
InChIKeyOCIJIWVPVIQVMQ-FOWTUZBSSA-N
MW389.47 g/mol
LogP2.90
Rot. Bonds10

About 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate

2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (PubChem CID 7827992) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
PubChem CID7827992
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
SMILESCc1ccccc1OCCOC(=O)CCNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-17-7-5-6-10-19(17)25-14-15-26-20(22)11-13-21-27(23,24)16-12-18-8-3-2-4-9-18/h2-10,12,16,21H,11,13-15H2,1H3/b16-12+
InChIKeyOCIJIWVPVIQVMQ-FOWTUZBSSA-N
XLogP2.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522147
2-(3-ethylphenoxy)ethyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 55321942
[2-(3-fluorophenyl)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8676077
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
(E)-N-(2-aminoethyl)-2-phenylethenesulfonamide
CID 43603519
[2-(4-methylanilino)-2-oxoethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate
CID 9066471
ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate
CID 70513692
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 55637211
[2-(2-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826957
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanoate
CID 9066476
(E)-N-[3-(2-methoxyethoxy)propyl]-2-phenylethenesulfonamide
CID 47121888
propan-2-yl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522145

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate (CID 7827992) is 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is Cc1ccccc1OCCOC(=O)CCNS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
The InChIKey is OCIJIWVPVIQVMQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-17-7-5-6-10-19(17)25-14-15-26-20(22)11-13-21-27(23,24)16-12-18-8-3-2-4-9-18/h2-10,12,16,21H,11,13-15H2,1H3/b16-12+.
What are the key properties of 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate?
2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate has a molecular weight of 389.47 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate is sourced from PubChem (CID 7827992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).