ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate

C21H22BrNO4S — CID 11705349

IUPACethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate
SMILESC=CCN(c1ccccc1/C=C(/Br)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22BrNO4S/c1-4-14-23(28(25,26)18-12-10-16(3)11-13-18)20-9-7-6-8-17(20)15-19(22)21(24)27-5-2/h4,6-13,15H,1,5,14H2,2-3H3/b19-15+
InChIKeyMQKIWBTXGKVTQV-XDJHFCHBSA-N
MW464.38 g/mol
LogP4.68
Rot. Bonds8

About ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate

ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate (PubChem CID 11705349) has the molecular formula C21H22BrNO4S and a molecular weight of 464.38 g/mol. Its IUPAC name is ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate
PubChem CID11705349
Molecular FormulaC21H22BrNO4S
Molecular Weight464.38 g/mol
Exact Mass463.05
IUPAC Nameethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate
SMILESC=CCN(c1ccccc1/C=C(/Br)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22BrNO4S/c1-4-14-23(28(25,26)18-12-10-16(3)11-13-18)20-9-7-6-8-17(20)15-19(22)21(24)27-5-2/h4,6-13,15H,1,5,14H2,2-3H3/b19-15+
InChIKeyMQKIWBTXGKVTQV-XDJHFCHBSA-N
XLogP4.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 132517238
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
N-[2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11212940
ethyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-ynoate
CID 135087133
methyl (2S)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]pent-4-enoate
CID 10496158
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 2271965
4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 138978700
N-(2-ethylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100515606
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
N-(2-ethoxyphenyl)-N-ethyl-4-methylbenzenesulfonamide
CID 35767256
N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 2801093
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate (CID 11705349) is ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate is C=CCN(c1ccccc1/C=C(/Br)C(=O)OCC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate?
The InChIKey is MQKIWBTXGKVTQV-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H22BrNO4S/c1-4-14-23(28(25,26)18-12-10-16(3)11-13-18)20-9-7-6-8-17(20)15-19(22)21(24)27-5-2/h4,6-13,15H,1,5,14H2,2-3H3/b19-15+.
What are the key properties of ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate?
ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate has a molecular weight of 464.38 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 11705349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).