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

C25H29NO5S — CID 162418015

IUPACmethyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESCCCCC1(CC(=O)OC)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C25H29NO5S/c1-4-5-15-25(17-23(27)31-3)18-26(32(29,30)21-13-11-19(2)12-14-21)24(28)22(25)16-20-9-7-6-8-10-20/h6-14,16H,4-5,15,17-18H2,1-3H3/b22-16+
InChIKeyWRSCBJTUOJJKKG-CJLVFECKSA-N
MW455.58 g/mol
LogP4.35
Rot. Bonds8

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

methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (PubChem CID 162418015) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
PubChem CID162418015
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Namemethyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESCCCCC1(CC(=O)OC)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C25H29NO5S/c1-4-5-15-25(17-23(27)31-3)18-26(32(29,30)21-13-11-19(2)12-14-21)24(28)22(25)16-20-9-7-6-8-10-20/h6-14,16H,4-5,15,17-18H2,1-3H3/b22-16+
InChIKeyWRSCBJTUOJJKKG-CJLVFECKSA-N
XLogP4.35
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (CID 162418015) is methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is CCCCC1(CC(=O)OC)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The InChIKey is WRSCBJTUOJJKKG-CJLVFECKSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-4-5-15-25(17-23(27)31-3)18-26(32(29,30)21-13-11-19(2)12-14-21)24(28)22(25)16-20-9-7-6-8-10-20/h6-14,16H,4-5,15,17-18H2,1-3H3/b22-16+.
What are the key properties of methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 455.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4Z)-4-benzylidene-3-butyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 162418015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).