2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate

C22H23NO5S — CID 56833736

IUPAC2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate
SMILESCc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-16-18(15-22(25)28-13-12-24)14-21(23(16)19-6-4-3-5-7-19)17-8-10-20(11-9-17)29(2,26)27/h3-11,14,24H,12-13,15H2,1-2H3
InChIKeyPORFXTNULPJUBW-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.93
Rot. Bonds7

About 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate

2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate (PubChem CID 56833736) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate
PubChem CID56833736
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate
SMILESCc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIInChI=1S/C22H23NO5S/c1-16-18(15-22(25)28-13-12-24)14-21(23(16)19-6-4-3-5-7-19)17-8-10-20(11-9-17)29(2,26)27/h3-11,14,24H,12-13,15H2,1-2H3
InChIKeyPORFXTNULPJUBW-UHFFFAOYSA-N
XLogP2.93
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-acetic acid
CID 11328054
ethyl 2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-acetate
CID 11476820
ethyl 2-(2-methyl-5-(4-(methylsulfonyl)phenyl)-1-phenyl-1H-pyrrol-3-yl)acetate
CID 11749869
Ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 23634642
ethyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[3,4-(difluoro)phenyl]-1H-pyrrol-3-acetate
CID 23634883
1-(3-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-Pyrrole-3-acetic acid ethyl ester
CID 23634884
Propan-2-yl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 23729118
[3-(2-Ethoxyethyl)-2-methyl-5-(4-methylsulphonyl)phenyl-1-phenyl]-1H-pyrrole
CID 24951012
2-Methyl-5-(4-methylsulfonylphenyl)-1-phenyl-3-(2-propoxyethyl)pyrrole
CID 24951013
[1-(4-Fluoro)phenyl-2-methyl-5-(4-methylsulphonyl)phenyl-3-(2-n-propyloxyethyl)]-1Hpyrrole
CID 24951163
[2-Methyl-5-(4-methylsulphonyl)phenyl-3-(2-methoxyethyl)-1-phenyl]-1H-pyrrole
CID 24951164
[1-(4-Fluoro)phenyl-2-methyl-5-(4-methylsulphonyl)phenyl-3-(2-methoxyethyl)]-1H-pyrrole
CID 24951165

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate (CID 56833736) is 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate is Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1.
What is the InChIKey of 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
The InChIKey is PORFXTNULPJUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-16-18(15-22(25)28-13-12-24)14-21(23(16)19-6-4-3-5-7-19)17-8-10-20(11-9-17)29(2,26)27/h3-11,14,24H,12-13,15H2,1-2H3.
What are the key properties of 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate?
2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate has a molecular weight of 413.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetate is sourced from PubChem (CID 56833736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).