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

C17H23NO2S — CID 162400445

IUPAC(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C
InChIInChI=1S/C17H23NO2S/c1-6-15-11-18(12-17(15,5)13(2)3)21(19,20)16-9-7-14(4)8-10-16/h6-10H,2,11-12H2,1,3-5H3/b15-6+
InChIKeyDXNQCUGNOZUJDA-GIDUJCDVSA-N
MW305.44 g/mol
LogP3.53
Rot. Bonds3

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

(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine (PubChem CID 162400445) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
PubChem CID162400445
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)C1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C
InChIInChI=1S/C17H23NO2S/c1-6-15-11-18(12-17(15,5)13(2)3)21(19,20)16-9-7-14(4)8-10-16/h6-10H,2,11-12H2,1,3-5H3/b15-6+
InChIKeyDXNQCUGNOZUJDA-GIDUJCDVSA-N
XLogP3.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
p-Toluenesulfonamide, N,N-diethyl-
CID 69539
1'-((4-Methylphenyl)sulfonyl)spiro(1H-indene-1,4'-piperidine)
CID 9797987
6-[(4-Methylphenyl)sulfonyl]-6-azabicyclo[3.2.1]octane
CID 613677
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
4-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 3674522
50487-72-4
CID 351447
Trimethylcetylammonium p-toluenesulfonate
CID 9868636
Ditolamide
CID 208847
2-(4-Fluorophenyl)-1-tosylpyrrolidine
CID 17950211
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
(E)-1-(4-ethylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193006

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine?
The IUPAC name of (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine (CID 162400445) is (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine is C=C(C)C1(C)CN(S(=O)(=O)c2ccc(C)cc2)C/C1=C\C.
What is the InChIKey of (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine?
The InChIKey is DXNQCUGNOZUJDA-GIDUJCDVSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-6-15-11-18(12-17(15,5)13(2)3)21(19,20)16-9-7-14(4)8-10-16/h6-10H,2,11-12H2,1,3-5H3/b15-6+.
What are the key properties of (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine?
(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine has a molecular weight of 305.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 162400445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).