1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone

C22H23NO3S — CID 46177151

IUPAC1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone
SMILESC=C(C1=C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H23NO3S/c1-15-5-11-21(12-6-15)27(25,26)23-13-16(2)22(14-23)17(3)19-7-9-20(10-8-19)18(4)24/h5-12H,3,13-14H2,1-2,4H3
InChIKeyHODJYABDLXDQCJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.23
Rot. Bonds5

About 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone

1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone (PubChem CID 46177151) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone
PubChem CID46177151
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone
SMILESC=C(C1=C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H23NO3S/c1-15-5-11-21(12-6-15)27(25,26)23-13-16(2)22(14-23)17(3)19-7-9-20(10-8-19)18(4)24/h5-12H,3,13-14H2,1-2,4H3
InChIKeyHODJYABDLXDQCJ-UHFFFAOYSA-N
XLogP4.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone (CID 46177151) is 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone is C=C(C1=C(C)CN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone?
The InChIKey is HODJYABDLXDQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-15-5-11-21(12-6-15)27(25,26)23-13-16(2)22(14-23)17(3)19-7-9-20(10-8-19)18(4)24/h5-12H,3,13-14H2,1-2,4H3.
What are the key properties of 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone?
1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone has a molecular weight of 381.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]ethenyl]phenyl]ethanone is sourced from PubChem (CID 46177151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).