4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

C18H12Cl2F6N6O3S2 — CID 174812122

About 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile

4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (PubChem CID 174812122) has the molecular formula C18H12Cl2F6N6O3S2 and a molecular weight of 609.36 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
• PubChem CID: 174812122
• Molecular Formula: C18H12Cl2F6N6O3S2
• Molecular Weight: 609.36 g/mol
• Exact Mass: 607.97
• IUPAC Name: 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
• SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F.Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C12H4Cl2F6N4OS.C6H8N2O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20;7-5-1-3-6(4-2-5)11(8,9)10/h1-2H,22H2;1-4H,7H2,(H2,8,9,10)
• InChIKey: GJMKOLTWTUJSHG-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 170.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.36
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

The IUPAC name of 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile (CID 174812122) is 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile.

What is the SMILES notation for 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

The canonical SMILES for 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F.Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

The InChIKey is GJMKOLTWTUJSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl2F6N4OS.C6H8N2O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20;7-5-1-3-6(4-2-5)11(8,9)10/h1-2H,22H2;1-4H,7H2,(H2,8,9,10).

What are the key properties of 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile?

4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile has a molecular weight of 609.36 g/mol, XLogP of 4.20, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminobenzenesulfonamide;5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 174812122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).