N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline

C14H10F5NO2S — CID 54197166

IUPACN,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline
SMILESCN(C)c1ccc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H10F5NO2S/c1-20(2)7-3-5-8(6-4-7)23(21,22)14-12(18)10(16)9(15)11(17)13(14)19/h3-6H,1-2H3
InChIKeyPMQKLSAUTBGFBG-UHFFFAOYSA-N
MW351.30 g/mol
LogP3.28
Rot. Bonds3

About N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline

N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline (PubChem CID 54197166) has the molecular formula C14H10F5NO2S and a molecular weight of 351.30 g/mol. Its IUPAC name is N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline
PubChem CID54197166
Molecular FormulaC14H10F5NO2S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC NameN,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline
SMILESCN(C)c1ccc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H10F5NO2S/c1-20(2)7-3-5-8(6-4-7)23(21,22)14-12(18)10(16)9(15)11(17)13(14)19/h3-6H,1-2H3
InChIKeyPMQKLSAUTBGFBG-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline?
The IUPAC name of N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline (CID 54197166) is N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline.
What is the SMILES notation for N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline?
The canonical SMILES for N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline is CN(C)c1ccc(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline?
The InChIKey is PMQKLSAUTBGFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5NO2S/c1-20(2)7-3-5-8(6-4-7)23(21,22)14-12(18)10(16)9(15)11(17)13(14)19/h3-6H,1-2H3.
What are the key properties of N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline?
N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline has a molecular weight of 351.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)sulfonylaniline is sourced from PubChem (CID 54197166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).