N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide

C18H22F3N3O4S2 — CID 25331420

IUPACN,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H22F3N3O4S2/c1-4-24(5-2)30(27,28)15-9-10-16(22-3)17(12-15)23-29(25,26)14-8-6-7-13(11-14)18(19,20)21/h6-12,22-23H,4-5H2,1-3H3
InChIKeyUZOUUPMCJVPXPX-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.58
Rot. Bonds8

About N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide

N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide (PubChem CID 25331420) has the molecular formula C18H22F3N3O4S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
PubChem CID25331420
Molecular FormulaC18H22F3N3O4S2
Molecular Weight465.52 g/mol
Exact Mass465.10
IUPAC NameN,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H22F3N3O4S2/c1-4-24(5-2)30(27,28)15-9-10-16(22-3)17(12-15)23-29(25,26)14-8-6-7-13(11-14)18(19,20)21/h6-12,22-23H,4-5H2,1-3H3
InChIKeyUZOUUPMCJVPXPX-UHFFFAOYSA-N
XLogP3.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 52838841
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
4-(ethylamino)-N,N-dimethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 24580638
N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 79378419
3-(diethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2666414
N-(4-iodo-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3729383
3-[(3-cyanophenyl)sulfonylamino]-N,N-diethyl-4-methylbenzenesulfonamide
CID 4835973
N-[4-(furan-2-yl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 142178354
N-(6-propyl-1,3-benzodioxol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 91962367
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 24502255
4-(diethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2666437
N-(2-methylsulfinylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536122

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide (CID 25331420) is N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NC)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide?
The InChIKey is UZOUUPMCJVPXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O4S2/c1-4-24(5-2)30(27,28)15-9-10-16(22-3)17(12-15)23-29(25,26)14-8-6-7-13(11-14)18(19,20)21/h6-12,22-23H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide?
N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide has a molecular weight of 465.52 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 25331420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).