6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H23F3N4O6S2 — CID 11847626

IUPAC6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)(=O)Nc2cccnc2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N4O6S2/c1-17-24(42(39,40)33-20-6-4-12-31-16-20)14-23(25(35)32-15-18-8-10-22(11-9-18)41(2,37)38)26(36)34(17)21-7-3-5-19(13-21)27(28,29)30/h3-14,16,33H,15H2,1-2H3,(H,32,35)
InChIKeyYHIMCPMMQPBITK-UHFFFAOYSA-N
MW620.63 g/mol
LogP3.69
Rot. Bonds8

About 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11847626) has the molecular formula C27H23F3N4O6S2 and a molecular weight of 620.63 g/mol. Its IUPAC name is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID11847626
Molecular FormulaC27H23F3N4O6S2
Molecular Weight620.63 g/mol
Exact Mass620.10
IUPAC Name6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1c(S(=O)(=O)Nc2cccnc2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F3N4O6S2/c1-17-24(42(39,40)33-20-6-4-12-31-16-20)14-23(25(35)32-15-18-8-10-22(11-9-18)41(2,37)38)26(36)34(17)21-7-3-5-19(13-21)27(28,29)30/h3-14,16,33H,15H2,1-2H3,(H,32,35)
InChIKeyYHIMCPMMQPBITK-UHFFFAOYSA-N
XLogP3.69
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.63
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11847626) is 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1c(S(=O)(=O)Nc2cccnc2)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is YHIMCPMMQPBITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O6S2/c1-17-24(42(39,40)33-20-6-4-12-31-16-20)14-23(25(35)32-15-18-8-10-22(11-9-18)41(2,37)38)26(36)34(17)21-7-3-5-19(13-21)27(28,29)30/h3-14,16,33H,15H2,1-2H3,(H,32,35).
What are the key properties of 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 620.63 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-5-(pyridin-3-ylsulfamoyl)-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11847626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).