2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid

C22H19F3N2O7S2 — CID 11847627

IUPAC2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid
SMILESCc1c(S(=O)(=O)O)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O7S2/c1-13-19(36(32,33)34)11-18(20(28)26-12-14-6-8-17(9-7-14)35(2,30)31)21(29)27(13)16-5-3-4-15(10-16)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,28)(H,32,33,34)
InChIKeyGYRJKDOPJGUSPE-UHFFFAOYSA-N
MW544.53 g/mol
LogP2.74
Rot. Bonds6

About 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid

2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid (PubChem CID 11847627) has the molecular formula C22H19F3N2O7S2 and a molecular weight of 544.53 g/mol. Its IUPAC name is 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid
PubChem CID11847627
Molecular FormulaC22H19F3N2O7S2
Molecular Weight544.53 g/mol
Exact Mass544.06
IUPAC Name2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid
SMILESCc1c(S(=O)(=O)O)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H19F3N2O7S2/c1-13-19(36(32,33)34)11-18(20(28)26-12-14-6-8-17(9-7-14)35(2,30)31)21(29)27(13)16-5-3-4-15(10-16)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,28)(H,32,33,34)
InChIKeyGYRJKDOPJGUSPE-UHFFFAOYSA-N
XLogP2.74
TPSA139.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(2-bromopropanoyl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 86614782
5-(1-methoxyethyl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 68880601
5-cyano-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725168
2-methyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-3-N-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 68882213
3,3-dimethyl-2-[[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butanoate
CID 86610950
3-N-(2-hydroxyethyl)-3-N,2-dimethyl-5-N-[(4-methylsulfonylphenyl)methyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 68880505
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyrrolidin-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 68881433
5-[(cyclopropylamino)methyl]-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 68880473
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-5-(1,3-oxazol-4-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725295
5-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725393
6-methyl-4-[(2-methylpropanoylamino)carbamoyl]-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725853
ethyl 2-[5-[2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-1H-imidazol-2-yl]acetate
CID 141265000

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid?
The IUPAC name of 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid (CID 11847627) is 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid.
What is the SMILES notation for 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid?
The canonical SMILES for 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid is Cc1c(S(=O)(=O)O)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid?
The InChIKey is GYRJKDOPJGUSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O7S2/c1-13-19(36(32,33)34)11-18(20(28)26-12-14-6-8-17(9-7-14)35(2,30)31)21(29)27(13)16-5-3-4-15(10-16)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,28)(H,32,33,34).
What are the key properties of 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid?
2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid has a molecular weight of 544.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methylsulfonylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-sulfonic acid is sourced from PubChem (CID 11847627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).