methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate

C22H22BrNO5S — CID 162418014

IUPACmethyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C22H22BrNO5S/c1-15-4-10-18(11-5-15)30(27,28)24-14-22(2,13-20(25)29-3)19(21(24)26)12-16-6-8-17(23)9-7-16/h4-12H,13-14H2,1-3H3/b19-12+
InChIKeyXWDWFQOXNMYMFN-XDHOZWIPSA-N
MW492.39 g/mol
LogP3.94
Rot. Bonds5

About methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate

methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (PubChem CID 162418014) has the molecular formula C22H22BrNO5S and a molecular weight of 492.39 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
PubChem CID162418014
Molecular FormulaC22H22BrNO5S
Molecular Weight492.39 g/mol
Exact Mass491.04
IUPAC Namemethyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C22H22BrNO5S/c1-15-4-10-18(11-5-15)30(27,28)24-14-22(2,13-20(25)29-3)19(21(24)26)12-16-6-8-17(23)9-7-16/h4-12H,13-14H2,1-3H3/b19-12+
InChIKeyXWDWFQOXNMYMFN-XDHOZWIPSA-N
XLogP3.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (CID 162418014) is methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is COC(=O)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The InChIKey is XWDWFQOXNMYMFN-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H22BrNO5S/c1-15-4-10-18(11-5-15)30(27,28)24-14-22(2,13-20(25)29-3)19(21(24)26)12-16-6-8-17(23)9-7-16/h4-12H,13-14H2,1-3H3/b19-12+.
What are the key properties of methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 492.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 162418014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).