N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid

C27H23Cl2F2N5O6S — CID 89395756

IUPACN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO3.C11H10Cl2F2N4O3S/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;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/h1-10H,11H2,(H,18,19);3-4,10,17H,1-2H3
InChIKeyIJNDIZGCHXYZQB-UHFFFAOYSA-N
MW654.48 g/mol
LogP5.21
Rot. Bonds7

About N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid

N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 89395756) has the molecular formula C27H23Cl2F2N5O6S and a molecular weight of 654.48 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;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound NameN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
PubChem CID89395756
Molecular FormulaC27H23Cl2F2N5O6S
Molecular Weight654.48 g/mol
Exact Mass653.07
IUPAC NameN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO3.C11H10Cl2F2N4O3S/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;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/h1-10H,11H2,(H,18,19);3-4,10,17H,1-2H3
InChIKeyIJNDIZGCHXYZQB-UHFFFAOYSA-N
XLogP5.21
TPSA144.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.48
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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;5,5-diphenyl-4H-1,2-oxazole-3-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;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid (CID 89395756) is N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-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;5,5-diphenyl-4H-1,2-oxazole-3-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;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid is Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is IJNDIZGCHXYZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3.C11H10Cl2F2N4O3S/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;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/h1-10H,11H2,(H,18,19);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;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 654.48 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 89395756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).