3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

C18H15ClFNO2S — CID 10832560

IUPAC3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1c(Cl)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H15ClFNO2S/c1-12-17(19)11-18(21(12)15-7-5-14(20)6-8-15)13-3-9-16(10-4-13)24(2,22)23/h3-11H,1-2H3
InChIKeyKNSJGVMOBINZFT-UHFFFAOYSA-N
MW363.84 g/mol
LogP4.65
Rot. Bonds3

About 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 10832560) has the molecular formula C18H15ClFNO2S and a molecular weight of 363.84 g/mol. Its IUPAC name is 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID10832560
Molecular FormulaC18H15ClFNO2S
Molecular Weight363.84 g/mol
Exact Mass363.05
IUPAC Name3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1c(Cl)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H15ClFNO2S/c1-12-17(19)11-18(21(12)15-7-5-14(20)6-8-15)13-3-9-16(10-4-13)24(2,22)23/h3-11H,1-2H3
InChIKeyKNSJGVMOBINZFT-UHFFFAOYSA-N
XLogP4.65
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 2765724
3-bromo-1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10549411
2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole
CID 10619703
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-3-(2,2,2-trifluoro-ethyl)-1H-pyrrole
CID 10621562
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-3-trifluoromethanesulfonyl-1H-pyrrole
CID 10623882
1-(3,4-difluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10641380
2-Methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
CID 10663833
1-Cyclohexyl-2-(4-methanesulfonyl-phenyl)-5-methyl-1H-pyrrole
CID 10686987
1-Phenyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10805003
1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carbonitrile
CID 11792433
1-(4-Fluorocyclohexyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 44338793
1-(3-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile
CID 71714209

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (CID 10832560) is 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is Cc1c(Cl)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is KNSJGVMOBINZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2S/c1-12-17(19)11-18(21(12)15-7-5-14(20)6-8-15)13-3-9-16(10-4-13)24(2,22)23/h3-11H,1-2H3.
What are the key properties of 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 363.84 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 10832560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).