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

C21H21NO5S — CID 162418013

IUPACmethyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C21H21NO5S/c1-15-8-10-18(11-9-15)28(25,26)22-14-17(13-20(23)27-2)19(21(22)24)12-16-6-4-3-5-7-16/h3-12,17H,13-14H2,1-2H3/b19-12-
InChIKeyNJBGKWCWOWAOIN-UNOMPAQXSA-N
MW399.47 g/mol
LogP2.79
Rot. Bonds5

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

methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (PubChem CID 162418013) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
PubChem CID162418013
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Namemethyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccccc1
InChIInChI=1S/C21H21NO5S/c1-15-8-10-18(11-9-15)28(25,26)22-14-17(13-20(23)27-2)19(21(22)24)12-16-6-4-3-5-7-16/h3-12,17H,13-14H2,1-2H3/b19-12-
InChIKeyNJBGKWCWOWAOIN-UNOMPAQXSA-N
XLogP2.79
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.79
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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Related Compounds

methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
CID 134951860
(3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one
CID 11462756
Dimethyl 1-(4-methylphenyl)sulfonyl-2,3,3a,6-tetrahydroindole-4,5-dicarboxylate
CID 12015192
Methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-5-yl]propanoate
CID 14754574
Methyl 6-methylidene-1-(4-methylphenyl)sulfonyl-2-oxoazepane-4-carboxylate
CID 44195337
Ethyl 2-[1-(4-methylphenyl)sulfonyl-2-oxo-3,4-dihydropyridin-4-yl]acetate
CID 101100984
(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one
CID 101219742
Methyl 2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydroisoindole-5-carboxylate
CID 134981996
Methyl 6-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydroisoindole-5-carboxylate
CID 135005362
Methyl 2-(4-methylphenyl)sulfonyl-6-propan-2-yl-1,3,3a,4-tetrahydroisoindole-5-carboxylate
CID 135005502
Methyl 2-(4-methylphenyl)sulfonyl-6-(2-phenylethyl)-1,3,3a,4-tetrahydroisoindole-5-carboxylate
CID 135005618
methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate
CID 135070058

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate (CID 162418013) is methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is COC(=O)CC1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\c1ccccc1.
What is the InChIKey of methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
The InChIKey is NJBGKWCWOWAOIN-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-15-8-10-18(11-9-15)28(25,26)22-14-17(13-20(23)27-2)19(21(22)24)12-16-6-4-3-5-7-16/h3-12,17H,13-14H2,1-2H3/b19-12-.
What are the key properties of methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate?
methyl 2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 399.47 g/mol, XLogP of 2.79, 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-benzylidene-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 162418013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).