2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite

C22H23FN2O5S — CID 123921078

IUPAC2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite
SMILESCc1c(CCOCCON=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O5S/c1-16-18(11-12-29-13-14-30-24-26)15-22(25(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)31(2,27)28/h3-10,15H,11-14H2,1-2H3
InChIKeyKCKRFMGVSZSURN-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.25
Rot. Bonds10

About 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite

2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite (PubChem CID 123921078) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite.

Molecular Properties

Compound Name2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite
PubChem CID123921078
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite
SMILESCc1c(CCOCCON=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O5S/c1-16-18(11-12-29-13-14-30-24-26)15-22(25(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)31(2,27)28/h3-10,15H,11-14H2,1-2H3
InChIKeyKCKRFMGVSZSURN-UHFFFAOYSA-N
XLogP4.25
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole
CID 155521151
1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole
CID 127025855
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfonylethyl)pyrrole
CID 155532119
4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68803049
3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 10504537
N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide
CID 24899463
1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-methoxyethoxy)ethanamine
CID 118674029
2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate
CID 56929489
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol
CID 66693208
3-(4-fluorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)imidazol-2-one
CID 139782261
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide
CID 68806267
tert-butyl N-[1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-(2-hydroxyethoxy)ethyl]carbamate
CID 66695911

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite?
The IUPAC name of 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite (CID 123921078) is 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite.
What is the SMILES notation for 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite?
The canonical SMILES for 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite is Cc1c(CCOCCON=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite?
The InChIKey is KCKRFMGVSZSURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-16-18(11-12-29-13-14-30-24-26)15-22(25(16)20-7-5-19(23)6-8-20)17-3-9-21(10-4-17)31(2,27)28/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite?
2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite has a molecular weight of 446.50 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite is sourced from PubChem (CID 123921078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).