2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide

C21H20ClF6NO4S2 — CID 88949355

IUPAC2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide
SMILESCC(C)(C1CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF6NO4S2/c1-19(2,34(30,31)16-5-3-4-12(10-16)20(23,24)25)14-8-15(9-14)29-35(32,33)18-7-6-13(11-17(18)22)21(26,27)28/h3-7,10-11,14-15,29H,8-9H2,1-2H3
InChIKeyXHMHFWPVXGWSEL-UHFFFAOYSA-N
MW563.97 g/mol
LogP5.69
Rot. Bonds6

About 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide

2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide (PubChem CID 88949355) has the molecular formula C21H20ClF6NO4S2 and a molecular weight of 563.97 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide
PubChem CID88949355
Molecular FormulaC21H20ClF6NO4S2
Molecular Weight563.97 g/mol
Exact Mass563.04
IUPAC Name2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide
SMILESCC(C)(C1CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF6NO4S2/c1-19(2,34(30,31)16-5-3-4-12(10-16)20(23,24)25)14-8-15(9-14)29-35(32,33)18-7-6-13(11-17(18)22)21(26,27)28/h3-7,10-11,14-15,29H,8-9H2,1-2H3
InChIKeyXHMHFWPVXGWSEL-UHFFFAOYSA-N
XLogP5.69
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide 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 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide (CID 88949355) is 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide is CC(C)(C1CC(NS(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide?
The InChIKey is XHMHFWPVXGWSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF6NO4S2/c1-19(2,34(30,31)16-5-3-4-12(10-16)20(23,24)25)14-8-15(9-14)29-35(32,33)18-7-6-13(11-17(18)22)21(26,27)28/h3-7,10-11,14-15,29H,8-9H2,1-2H3.
What are the key properties of 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide?
2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide has a molecular weight of 563.97 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide is sourced from PubChem (CID 88949355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).