4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide

C18H21F3N2O5S2 — CID 24556290

IUPAC4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O5S2/c1-3-23(4-2)30(26,27)16-11-9-15(10-12-16)29(24,25)22-13-14-7-5-6-8-17(14)28-18(19,20)21/h5-12,22H,3-4,13H2,1-2H3
InChIKeyRKOVFOOYBQPDDH-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.09
Rot. Bonds9

About 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide

4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide (PubChem CID 24556290) has the molecular formula C18H21F3N2O5S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide
PubChem CID24556290
Molecular FormulaC18H21F3N2O5S2
Molecular Weight466.50 g/mol
Exact Mass466.08
IUPAC Name4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O5S2/c1-3-23(4-2)30(26,27)16-11-9-15(10-12-16)29(24,25)22-13-14-7-5-6-8-17(14)28-18(19,20)21/h5-12,22H,3-4,13H2,1-2H3
InChIKeyRKOVFOOYBQPDDH-UHFFFAOYSA-N
XLogP3.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3869376
4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]benzamide
CID 46657919
4-fluoro-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonamide
CID 110446090
3-bromo-N-[[2-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3859291
N-[[2-(2-hydroxypropoxy)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862161
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 38273268
4-methoxy-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonamide
CID 110445902
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]thiourea
CID 175587630
1-(pyridin-4-ylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]phenyl]urea
CID 135223136
3,5-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,2-oxazole-4-sulfonamide
CID 24556296
methyl 3-[[2-(trifluoromethoxy)phenyl]methylsulfamoyl]thiophene-2-carboxylate
CID 3750756
N-[(2-fluorophenyl)methyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 31068795

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide (CID 24556290) is 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide?
The InChIKey is RKOVFOOYBQPDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O5S2/c1-3-23(4-2)30(26,27)16-11-9-15(10-12-16)29(24,25)22-13-14-7-5-6-8-17(14)28-18(19,20)21/h5-12,22H,3-4,13H2,1-2H3.
What are the key properties of 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide?
4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide has a molecular weight of 466.50 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-[[2-(trifluoromethoxy)phenyl]methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 24556290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).