(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one

C17H21NO3S — CID 162400131

IUPAC(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one
SMILESC=C(C)C1(C)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\C
InChIInChI=1S/C17H21NO3S/c1-6-15-16(19)18(11-17(15,5)12(2)3)22(20,21)14-9-7-13(4)8-10-14/h6-10H,2,11H2,1,3-5H3/b15-6+
InChIKeyQTWZFKXXEBEZJO-GIDUJCDVSA-N
MW319.43 g/mol
LogP3.05
Rot. Bonds3

About (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one

(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one (PubChem CID 162400131) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one
PubChem CID162400131
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one
SMILESC=C(C)C1(C)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\C
InChIInChI=1S/C17H21NO3S/c1-6-15-16(19)18(11-17(15,5)12(2)3)22(20,21)14-9-7-13(4)8-10-14/h6-10H,2,11H2,1,3-5H3/b15-6+
InChIKeyQTWZFKXXEBEZJO-GIDUJCDVSA-N
XLogP3.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one?
The IUPAC name of (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one (CID 162400131) is (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one?
The canonical SMILES for (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one is C=C(C)C1(C)CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C\C.
What is the InChIKey of (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one?
The InChIKey is QTWZFKXXEBEZJO-GIDUJCDVSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-6-15-16(19)18(11-17(15,5)12(2)3)22(20,21)14-9-7-13(4)8-10-14/h6-10H,2,11H2,1,3-5H3/b15-6+.
What are the key properties of (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one?
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one has a molecular weight of 319.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-2-one is sourced from PubChem (CID 162400131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).