N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide

C15H12F3NO4S — CID 55729419

IUPACN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide
SMILESCC1(C)Oc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2O1
InChIInChI=1S/C15H12F3NO4S/c1-15(2)22-10-5-3-8(7-11(10)23-15)19-24(20,21)12-6-4-9(16)13(17)14(12)18/h3-7,19H,1-2H3
InChIKeyRUFQAMRLBMISON-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.41
Rot. Bonds3

About N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide

N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide (PubChem CID 55729419) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide
PubChem CID55729419
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC NameN-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide
SMILESCC1(C)Oc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2O1
InChIInChI=1S/C15H12F3NO4S/c1-15(2)22-10-5-3-8(7-11(10)23-15)19-24(20,21)12-6-4-9(16)13(17)14(12)18/h3-7,19H,1-2H3
InChIKeyRUFQAMRLBMISON-UHFFFAOYSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide (CID 55729419) is N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide is CC1(C)Oc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3F)cc2O1.
What is the InChIKey of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is RUFQAMRLBMISON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-15(2)22-10-5-3-8(7-11(10)23-15)19-24(20,21)12-6-4-9(16)13(17)14(12)18/h3-7,19H,1-2H3.
What are the key properties of N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide?
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 359.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 55729419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).