(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde

C15H19NO3S — CID 132506821

IUPAC(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
SMILESC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)C=O
InChIInChI=1S/C15H19NO3S/c1-4-13-9-16(10-15(13,3)11-17)20(18,19)14-7-5-12(2)6-8-14/h4-8,11H,9-10H2,1-3H3/b13-4+
InChIKeyMRQCEHVWWZUKHR-YIXHJXPBSA-N
MW293.39 g/mol
LogP2.15
Rot. Bonds3

About (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde

(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde (PubChem CID 132506821) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
PubChem CID132506821
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
SMILESC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)C=O
InChIInChI=1S/C15H19NO3S/c1-4-13-9-16(10-15(13,3)11-17)20(18,19)14-7-5-12(2)6-8-14/h4-8,11H,9-10H2,1-3H3/b13-4+
InChIKeyMRQCEHVWWZUKHR-YIXHJXPBSA-N
XLogP2.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
4-ethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 44723360
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 12025296
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
CID 10557090

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
The IUPAC name of (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde (CID 132506821) is (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
The canonical SMILES for (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde is C/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC1(C)C=O.
What is the InChIKey of (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
The InChIKey is MRQCEHVWWZUKHR-YIXHJXPBSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-4-13-9-16(10-15(13,3)11-17)20(18,19)14-7-5-12(2)6-8-14/h4-8,11H,9-10H2,1-3H3/b13-4+.
What are the key properties of (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde?
(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde has a molecular weight of 293.39 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 132506821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).