2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid

C17H24ClF3N2O4S — CID 166635067

IUPAC2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
SMILESCN(C)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1NCCCCCCCC(F)(F)F
InChIInChI=1S/C17H24ClF3N2O4S/c1-23(2)28(26,27)15-10-12(16(24)25)13(18)11-14(15)22-9-7-5-3-4-6-8-17(19,20)21/h10-11,22H,3-9H2,1-2H3,(H,24,25)
InChIKeyLHFCJEKDZYFELB-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.60
Rot. Bonds11

About 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid

2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid (PubChem CID 166635067) has the molecular formula C17H24ClF3N2O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
PubChem CID166635067
Molecular FormulaC17H24ClF3N2O4S
Molecular Weight444.90 g/mol
Exact Mass444.11
IUPAC Name2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
SMILESCN(C)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1NCCCCCCCC(F)(F)F
InChIInChI=1S/C17H24ClF3N2O4S/c1-23(2)28(26,27)15-10-12(16(24)25)13(18)11-14(15)22-9-7-5-3-4-6-8-17(19,20)21/h10-11,22H,3-9H2,1-2H3,(H,24,25)
InChIKeyLHFCJEKDZYFELB-UHFFFAOYSA-N
XLogP4.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid (CID 166635067) is 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid is CN(C)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1NCCCCCCCC(F)(F)F.
What is the InChIKey of 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid?
The InChIKey is LHFCJEKDZYFELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF3N2O4S/c1-23(2)28(26,27)15-10-12(16(24)25)13(18)11-14(15)22-9-7-5-3-4-6-8-17(19,20)21/h10-11,22H,3-9H2,1-2H3,(H,24,25).
What are the key properties of 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid?
2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid has a molecular weight of 444.90 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid is sourced from PubChem (CID 166635067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).