methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate

C19H28ClNO4SSi — CID 11327868

IUPACmethyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate
SMILESC=CCN(C(C(=C)C(=O)OC)c1ccc(Cl)cc1)S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C19H28ClNO4SSi/c1-7-12-21(26(23,24)13-14-27(4,5)6)18(15(2)19(22)25-3)16-8-10-17(20)11-9-16/h7-11,18H,1-2,12-14H2,3-6H3
InChIKeyLXDOJPBNFUYCPL-UHFFFAOYSA-N
MW430.04 g/mol
LogP4.27
Rot. Bonds10

About methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate

methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate (PubChem CID 11327868) has the molecular formula C19H28ClNO4SSi and a molecular weight of 430.04 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate
PubChem CID11327868
Molecular FormulaC19H28ClNO4SSi
Molecular Weight430.04 g/mol
Exact Mass429.12
IUPAC Namemethyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate
SMILESC=CCN(C(C(=C)C(=O)OC)c1ccc(Cl)cc1)S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C19H28ClNO4SSi/c1-7-12-21(26(23,24)13-14-27(4,5)6)18(15(2)19(22)25-3)16-8-10-17(20)11-9-16/h7-11,18H,1-2,12-14H2,3-6H3
InChIKeyLXDOJPBNFUYCPL-UHFFFAOYSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.04
LogP ≤ 54.27
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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Related Compounds

methyl 2-[(2-bromophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate
CID 11282895
methyl 2-[(R)-(4-chlorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-enylamino]methyl]prop-2-enoate
CID 54752221
methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-enylamino]-naphthalen-2-ylmethyl]prop-2-enoate
CID 101345783
methyl 2-[furan-2-yl-(2-trimethylsilylethylsulfonylamino)methyl]prop-2-enoate
CID 11290925
1-O-ethyl 5-O-methyl (3R)-3-(4-chlorophenyl)-2,4-dimethylidenepentanedioate
CID 72701496
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900
methyl 4-(3,5-dichloro-N-prop-2-enylanilino)-3-hydroxy-2-methylidenebutanoate
CID 71524328
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
CID 125474605
methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate
CID 101421926
4-chloro-N-propan-2-yl-N-prop-2-enylpyridine-2-carboxamide
CID 60746396
1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403201

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate (CID 11327868) is methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate is C=CCN(C(C(=C)C(=O)OC)c1ccc(Cl)cc1)S(=O)(=O)CC[Si](C)(C)C.
What is the InChIKey of methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate?
The InChIKey is LXDOJPBNFUYCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO4SSi/c1-7-12-21(26(23,24)13-14-27(4,5)6)18(15(2)19(22)25-3)16-8-10-17(20)11-9-16/h7-11,18H,1-2,12-14H2,3-6H3.
What are the key properties of methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate?
methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate has a molecular weight of 430.04 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)-[prop-2-enyl(2-trimethylsilylethylsulfonyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 11327868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).