[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid

C22H21F3N2O4S — CID 174775234

IUPAC[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
SMILESCc1c(C(=O)Nc2ccc(CS(=O)O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-16-8-6-15(7-9-16)13-32(30)31)12-27(10-11-28)20(14)17-4-2-3-5-19(17)22(23,24)25/h2-9,12,28H,10-11,13H2,1H3,(H,26,29)(H,30,31)
InChIKeyOWQZWNATWALJMK-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.45
Rot. Bonds7

About [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid

[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid (PubChem CID 174775234) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
PubChem CID174775234
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
SMILESCc1c(C(=O)Nc2ccc(CS(=O)O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-16-8-6-15(7-9-16)13-32(30)31)12-27(10-11-28)20(14)17-4-2-3-5-19(17)22(23,24)25/h2-9,12,28H,10-11,13H2,1H3,(H,26,29)(H,30,31)
InChIKeyOWQZWNATWALJMK-UHFFFAOYSA-N
XLogP4.45
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[1-[2-(butylamino)-2-oxoethyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid
CID 174693474
[4-[[1-(2-amino-2-oxoethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinate
CID 174693478
1-(4-hydroxybutyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58538835
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
5-[2,3-dimethyl-6-(trifluoromethyl)phenyl]-1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 135157756
5-(2-chlorophenyl)-N-(3-chloro-4-sulfamoylphenyl)-1-(2-hydroxyethyl)-4-methylpyrrole-3-carboxamide
CID 59807721
5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-methylpyrrole-3-carboxylic acid
CID 67012945
1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[(1S)-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrrole-3-carboxamide
CID 162571984
5-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-hydroxypropyl)-4-methyl-N-(4-methylsulfanylphenyl)pyrrole-3-carboxamide
CID 143973722
[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
CID 18543447
N-(4-hydroxyphenyl)-2-(trifluoromethyl)benzamide
CID 28739363
1-[(1-fluoro-2H-pyrimidin-2-yl)methyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 141133978

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid?
The IUPAC name of [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid (CID 174775234) is [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid is Cc1c(C(=O)Nc2ccc(CS(=O)O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid?
The InChIKey is OWQZWNATWALJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-16-8-6-15(7-9-16)13-32(30)31)12-27(10-11-28)20(14)17-4-2-3-5-19(17)22(23,24)25/h2-9,12,28H,10-11,13H2,1H3,(H,26,29)(H,30,31).
What are the key properties of [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid?
[4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid has a molecular weight of 466.48 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]methanesulfinic acid is sourced from PubChem (CID 174775234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).