(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone

C26H25NO3S — CID 155930859

IUPAC(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(/C(=O)c3ccccc3)c3ccccc3)[C@H](C)C2)cc1
InChIInChI=1S/C26H25NO3S/c1-19-13-15-23(16-14-19)31(29,30)27-17-20(2)24(18-27)25(21-9-5-3-6-10-21)26(28)22-11-7-4-8-12-22/h3-16,20H,17-18H2,1-2H3/b25-24-/t20-/m1/s1
InChIKeyBLYKXSSHXVYDKX-CPSPCKPPSA-N
MW431.56 g/mol
LogP4.97
Rot. Bonds5

About (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone

(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone (PubChem CID 155930859) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone.

Molecular Properties

Compound Name(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
PubChem CID155930859
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(/C(=O)c3ccccc3)c3ccccc3)[C@H](C)C2)cc1
InChIInChI=1S/C26H25NO3S/c1-19-13-15-23(16-14-19)31(29,30)27-17-20(2)24(18-27)25(21-9-5-3-6-10-21)26(28)22-11-7-4-8-12-22/h3-16,20H,17-18H2,1-2H3/b25-24-/t20-/m1/s1
InChIKeyBLYKXSSHXVYDKX-CPSPCKPPSA-N
XLogP4.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(3R,4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
CID 139148435
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
CID 177431926
(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134847900
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
[(4E)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 11450753
(3Z)-3-benzylidene-1-(4-methylphenyl)sulfonyl-4-(2-methylprop-1-enyl)pyrrolidine
CID 54763073
[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 177385222

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone?
The IUPAC name of (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone (CID 155930859) is (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone.
What is the SMILES notation for (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone?
The canonical SMILES for (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone is Cc1ccc(S(=O)(=O)N2C/C(=C(/C(=O)c3ccccc3)c3ccccc3)[C@H](C)C2)cc1.
What is the InChIKey of (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone?
The InChIKey is BLYKXSSHXVYDKX-CPSPCKPPSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-19-13-15-23(16-14-19)31(29,30)27-17-20(2)24(18-27)25(21-9-5-3-6-10-21)26(28)22-11-7-4-8-12-22/h3-16,20H,17-18H2,1-2H3/b25-24-/t20-/m1/s1.
What are the key properties of (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone?
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone has a molecular weight of 431.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone is sourced from PubChem (CID 155930859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).