ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate

C18H23NO4S — CID 44598037

IUPACethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OCC
InChIInChI=1S/C18H23NO4S/c1-5-23-18(20)10-15-11-19(12-17(15)13(2)3)24(21,22)16-8-6-14(4)7-9-16/h6-10,17H,2,5,11-12H2,1,3-4H3/b15-10+
InChIKeyIXPQNHRPUOKFIE-XNTDXEJSSA-N
MW349.45 g/mol
LogP2.68
Rot. Bonds5

About ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate

ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate (PubChem CID 44598037) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate
PubChem CID44598037
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Nameethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate
SMILESC=C(C)C1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OCC
InChIInChI=1S/C18H23NO4S/c1-5-23-18(20)10-15-11-19(12-17(15)13(2)3)24(21,22)16-8-6-14(4)7-9-16/h6-10,17H,2,5,11-12H2,1,3-4H3/b15-10+
InChIKeyIXPQNHRPUOKFIE-XNTDXEJSSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate (CID 44598037) is ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate is C=C(C)C1CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate?
The InChIKey is IXPQNHRPUOKFIE-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-5-23-18(20)10-15-11-19(12-17(15)13(2)3)24(21,22)16-8-6-14(4)7-9-16/h6-10,17H,2,5,11-12H2,1,3-4H3/b15-10+.
What are the key properties of ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate?
ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate has a molecular weight of 349.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-ylidene]acetate is sourced from PubChem (CID 44598037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).