methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate

C19H28BrNO4SSi — CID 11282895

IUPACmethyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate
SMILESC=CCN(C(C(=C)C(=O)OC)c1ccccc1Br)S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C19H28BrNO4SSi/c1-7-12-21(26(23,24)13-14-27(4,5)6)18(15(2)19(22)25-3)16-10-8-9-11-17(16)20/h7-11,18H,1-2,12-14H2,3-6H3
InChIKeyPZSBIJMPBHSGTD-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.38
Rot. Bonds10

About methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate

methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate (PubChem CID 11282895) has the molecular formula C19H28BrNO4SSi and a molecular weight of 474.49 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate
PubChem CID11282895
Molecular FormulaC19H28BrNO4SSi
Molecular Weight474.49 g/mol
Exact Mass473.07
IUPAC Namemethyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate
SMILESC=CCN(C(C(=C)C(=O)OC)c1ccccc1Br)S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C19H28BrNO4SSi/c1-7-12-21(26(23,24)13-14-27(4,5)6)18(15(2)19(22)25-3)16-10-8-9-11-17(16)20/h7-11,18H,1-2,12-14H2,3-6H3
InChIKeyPZSBIJMPBHSGTD-UHFFFAOYSA-N
XLogP4.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate (CID 11282895) is methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate is C=CCN(C(C(=C)C(=O)OC)c1ccccc1Br)S(=O)(=O)CC[Si](C)(C)C.
What is the InChIKey of methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate?
The InChIKey is PZSBIJMPBHSGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO4SSi/c1-7-12-21(26(23,24)13-14-27(4,5)6)18(15(2)19(22)25-3)16-10-8-9-11-17(16)20/h7-11,18H,1-2,12-14H2,3-6H3.
What are the key properties of methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate?
methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate has a molecular weight of 474.49 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 11282895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).