N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid

C23H24Cl2F2N10O10S2 — CID 70138175

IUPACN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H14N6O7S.C11H10Cl2F2N4O3S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);3-4,10,17H,1-2H3
InChIKeyKPYSGLSYKZXZNI-UHFFFAOYSA-N
MW773.54 g/mol
LogP1.85
Rot. Bonds10

About N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid

N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 70138175) has the molecular formula C23H24Cl2F2N10O10S2 and a molecular weight of 773.54 g/mol. Its IUPAC name is N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound NameN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID70138175
Molecular FormulaC23H24Cl2F2N10O10S2
Molecular Weight773.54 g/mol
Exact Mass772.05
IUPAC NameN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H14N6O7S.C11H10Cl2F2N4O3S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);3-4,10,17H,1-2H3
InChIKeyKPYSGLSYKZXZNI-UHFFFAOYSA-N
XLogP1.85
TPSA260.62 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.54
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid (CID 70138175) is N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is KPYSGLSYKZXZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O7S.C11H10Cl2F2N4O3S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3;1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);3-4,10,17H,1-2H3.
What are the key properties of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 773.54 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 70138175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).