2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

C23H19Cl3F2N6O6S — CID 70135628

About 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 70135628) has the molecular formula C23H19Cl3F2N6O6S and a molecular weight of 651.86 g/mol. Its IUPAC name is 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• PubChem CID: 70135628
• Molecular Formula: C23H19Cl3F2N6O6S
• Molecular Weight: 651.86 g/mol
• Exact Mass: 650.01
• IUPAC Name: 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
• InChI: InChI=1S/C12H9ClN2O3.C11H10Cl2F2N4O3S/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;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/h1-7H,14H2;3-4,10,17H,1-2H3
• InChIKey: ZFRXRTLHSBLWTG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 164.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.86
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The IUPAC name of 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 70135628) is 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.

What is the InChIKey of 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

The InChIKey is ZFRXRTLHSBLWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3.C11H10Cl2F2N4O3S/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;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/h1-7H,14H2;3-4,10,17H,1-2H3.

What are the key properties of 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?

2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 651.86 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 70135628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).