4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide

C17H17ClF4N2O6S3 — CID 46226114

IUPAC4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCNS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H17ClF4N2O6S3/c18-12-7-8-15(16(11-12)31(25,26)14-6-2-1-5-13(14)19)32(27,28)23-9-3-4-10-24-33(29,30)17(20,21)22/h1-2,5-8,11,23-24H,3-4,9-10H2
InChIKeyOOVUQROFIYVYHF-UHFFFAOYSA-N
MW552.98 g/mol
LogP2.81
Rot. Bonds10

About 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide

4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide (PubChem CID 46226114) has the molecular formula C17H17ClF4N2O6S3 and a molecular weight of 552.98 g/mol. Its IUPAC name is 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide
PubChem CID46226114
Molecular FormulaC17H17ClF4N2O6S3
Molecular Weight552.98 g/mol
Exact Mass551.99
IUPAC Name4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCNS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H17ClF4N2O6S3/c18-12-7-8-15(16(11-12)31(25,26)14-6-2-1-5-13(14)19)32(27,28)23-9-3-4-10-24-33(29,30)17(20,21)22/h1-2,5-8,11,23-24H,3-4,9-10H2
InChIKeyOOVUQROFIYVYHF-UHFFFAOYSA-N
XLogP2.81
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.98
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide (CID 46226114) is 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide is O=S(=O)(NCCCCNS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide?
The InChIKey is OOVUQROFIYVYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N2O6S3/c18-12-7-8-15(16(11-12)31(25,26)14-6-2-1-5-13(14)19)32(27,28)23-9-3-4-10-24-33(29,30)17(20,21)22/h1-2,5-8,11,23-24H,3-4,9-10H2.
What are the key properties of 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide?
4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide has a molecular weight of 552.98 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-fluorophenyl)sulfonyl-N-[4-(trifluoromethylsulfonylamino)butyl]benzenesulfonamide is sourced from PubChem (CID 46226114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).