2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole

C21H22FNO4S — CID 175482042

IUPAC2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole
SMILESCOCCCOc1cccc(S(=O)(=O)n2cc(C)cc2-c2ccccc2F)c1
InChIInChI=1S/C21H22FNO4S/c1-16-13-21(19-9-3-4-10-20(19)22)23(15-16)28(24,25)18-8-5-7-17(14-18)27-12-6-11-26-2/h3-5,7-10,13-15H,6,11-12H2,1-2H3
InChIKeyKHERRKRSPIJFOQ-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.25
Rot. Bonds8

About 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole

2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole (PubChem CID 175482042) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole
PubChem CID175482042
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Name2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole
SMILESCOCCCOc1cccc(S(=O)(=O)n2cc(C)cc2-c2ccccc2F)c1
InChIInChI=1S/C21H22FNO4S/c1-16-13-21(19-9-3-4-10-20(19)22)23(15-16)28(24,25)18-8-5-7-17(14-18)27-12-6-11-26-2/h3-5,7-10,13-15H,6,11-12H2,1-2H3
InChIKeyKHERRKRSPIJFOQ-UHFFFAOYSA-N
XLogP4.25
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole?
The IUPAC name of 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole (CID 175482042) is 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole?
The canonical SMILES for 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole is COCCCOc1cccc(S(=O)(=O)n2cc(C)cc2-c2ccccc2F)c1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole?
The InChIKey is KHERRKRSPIJFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-16-13-21(19-9-3-4-10-20(19)22)23(15-16)28(24,25)18-8-5-7-17(14-18)27-12-6-11-26-2/h3-5,7-10,13-15H,6,11-12H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole?
2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole has a molecular weight of 403.48 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole is sourced from PubChem (CID 175482042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).