methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate

C21H21NO4S — CID 11485902

IUPACmethyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C\C1=C/c1ccccc1
InChIInChI=1S/C21H21NO4S/c1-16-8-10-20(11-9-16)27(24,25)22-14-18(12-17-6-4-3-5-7-17)19(15-22)13-21(23)26-2/h3-13H,14-15H2,1-2H3/b18-12+,19-13+
InChIKeyCMAVENJCFLYGEL-KLCVKJMQSA-N
MW383.47 g/mol
LogP3.18
Rot. Bonds4

About methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate

methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate (PubChem CID 11485902) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
PubChem CID11485902
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Namemethyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate
SMILESCOC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C\C1=C/c1ccccc1
InChIInChI=1S/C21H21NO4S/c1-16-8-10-20(11-9-16)27(24,25)22-14-18(12-17-6-4-3-5-7-17)19(15-22)13-21(23)26-2/h3-13H,14-15H2,1-2H3/b18-12+,19-13+
InChIKeyCMAVENJCFLYGEL-KLCVKJMQSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate with MolForge

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

Launch Full Analysis

Related Compounds

cyanomethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2490089
ethyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359192
ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610045
methyl (Z)-3-[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 10891754
methyl (E)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 11970080
ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610041
methyl 3-[benzyl-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]sulfonylamino]propanoate
CID 156602423
ethyl (E)-2-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-4-phenylbut-3-enoate
CID 135000957
methyl [(Z)-4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-enyl] carbonate
CID 135045393
ethyl 1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 68287267
methyl (E)-3-[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 11970079
methyl (Z)-3-[(2S,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoate
CID 11970081

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate (CID 11485902) is methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate is COC(=O)/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C\C1=C/c1ccccc1.
What is the InChIKey of methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
The InChIKey is CMAVENJCFLYGEL-KLCVKJMQSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-16-8-10-20(11-9-16)27(24,25)22-14-18(12-17-6-4-3-5-7-17)19(15-22)13-21(23)26-2/h3-13H,14-15H2,1-2H3/b18-12+,19-13+.
What are the key properties of methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate?
methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate has a molecular weight of 383.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]acetate is sourced from PubChem (CID 11485902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).