1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone

C20H19NO3S — CID 10760536

IUPAC1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H19NO3S/c1-14-4-13-20(17-7-11-19(12-8-17)25(3,23)24)21(14)18-9-5-16(6-10-18)15(2)22/h4-13H,1-3H3
InChIKeyRYVHHALBIZKVNF-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.06
Rot. Bonds4

About 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone

1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone (PubChem CID 10760536) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone
PubChem CID10760536
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H19NO3S/c1-14-4-13-20(17-7-11-19(12-8-17)25(3,23)24)21(14)18-9-5-16(6-10-18)15(2)22/h4-13H,1-3H3
InChIKeyRYVHHALBIZKVNF-UHFFFAOYSA-N
XLogP4.06
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 5100138
2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole
CID 10619703
2-Methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
CID 10663833
1-Phenyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10805003
1-(4-Fluorophenyl)-4-formyl-5-methyl-2-(4-methylsulfonylphenyl)pyrrole
CID 10832170
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-p-tolyl-1H-pyrrol-3-yl]-acetic acid
CID 44400334
1-[4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)phenyl]ethanone
CID 846102
1-(3-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 71714061
1-(3,4-Difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
CID 71714062
2-Methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrole-3-carbaldehyde
CID 71714204
4-[2-Methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide
CID 162655208
1-[1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrol-3-yl]ethanone
CID 10523255

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone (CID 10760536) is 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone?
The InChIKey is RYVHHALBIZKVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-14-4-13-20(17-7-11-19(12-8-17)25(3,23)24)21(14)18-9-5-16(6-10-18)15(2)22/h4-13H,1-3H3.
What are the key properties of 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone?
1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone has a molecular weight of 353.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]ethanone is sourced from PubChem (CID 10760536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).