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

C23H22N2O5S — CID 162418011

IUPACmethyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccc(C#N)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-4-10-19(11-5-16)31(28,29)25-15-23(2,13-21(26)30-3)20(22(25)27)12-17-6-8-18(14-24)9-7-17/h4-12H,13,15H2,1-3H3/b20-12+/t23-/m0/s1
InChIKeyOHJFHMHGJAEJPE-AGIMELGASA-N
MW438.51 g/mol
LogP3.05
Rot. Bonds5

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

methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (PubChem CID 162418011) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
PubChem CID162418011
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Namemethyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccc(C#N)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-4-10-19(11-5-16)31(28,29)25-15-23(2,13-21(26)30-3)20(22(25)27)12-17-6-8-18(14-24)9-7-17/h4-12H,13,15H2,1-3H3/b20-12+/t23-/m0/s1
InChIKeyOHJFHMHGJAEJPE-AGIMELGASA-N
XLogP3.05
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (CID 162418011) is methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is COC(=O)C[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The InChIKey is OHJFHMHGJAEJPE-AGIMELGASA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-16-4-10-19(11-5-16)31(28,29)25-15-23(2,13-21(26)30-3)20(22(25)27)12-17-6-8-18(14-24)9-7-17/h4-12H,13,15H2,1-3H3/b20-12+/t23-/m0/s1.
What are the key properties of methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 438.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4Z)-4-[(4-cyanophenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 162418011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).