methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate

C19H21NO5S — CID 102471627

IUPACmethyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-15-4-10-18(11-5-15)26(22,23)20(13-12-19(21)25-3)14-16-6-8-17(24-2)9-7-16/h4-13H,14H2,1-3H3/b13-12+
InChIKeyDZASAJZZDLLWLA-OUKQBFOZSA-N
MW375.45 g/mol
LogP2.88
Rot. Bonds7

About methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate

methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate (PubChem CID 102471627) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
PubChem CID102471627
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Namemethyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C/N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S/c1-15-4-10-18(11-5-15)26(22,23)20(13-12-19(21)25-3)14-16-6-8-17(24-2)9-7-16/h4-13H,14H2,1-3H3/b13-12+
InChIKeyDZASAJZZDLLWLA-OUKQBFOZSA-N
XLogP2.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 122398667
methyl (E)-3-[2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102297270
methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102297277
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
ethyl 3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-ynoate
CID 11429139
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
N-[3-(4-methoxyphenyl)-3-oxopropyl]-N-(4-methylphenyl)sulfonylformamide
CID 101397977
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3474931
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
N-[(E)-3-hydroxyprop-1-enyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 102471634
N-[4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 6462480

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate (CID 102471627) is methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate is COC(=O)/C=C/N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The InChIKey is DZASAJZZDLLWLA-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-15-4-10-18(11-5-15)26(22,23)20(13-12-19(21)25-3)14-16-6-8-17(24-2)9-7-16/h4-13H,14H2,1-3H3/b13-12+.
What are the key properties of methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate?
methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 375.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 102471627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).