N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide

C18H18F3N3O5S — CID 2548184

IUPACN,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H18F3N3O5S/c1-24(2)30(27,28)15-8-6-12(7-9-15)17(26)23-22-16(25)11-29-14-5-3-4-13(10-14)18(19,20)21/h3-10H,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyHKCYDKWBLHEVFI-UHFFFAOYSA-N
MW445.42 g/mol
LogP1.80
Rot. Bonds6

About N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide

N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 2548184) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide
PubChem CID2548184
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC NameN,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H18F3N3O5S/c1-24(2)30(27,28)15-8-6-12(7-9-15)17(26)23-22-16(25)11-29-14-5-3-4-13(10-14)18(19,20)21/h3-10H,11H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyHKCYDKWBLHEVFI-UHFFFAOYSA-N
XLogP1.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylsulfamoyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30865966
4-(difluoromethoxy)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]benzohydrazide
CID 7943250
3-pyrrol-1-yl-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]benzohydrazide
CID 60605892
3-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 8880057
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(dimethylsulfamoyl)phenoxy]acetamide
CID 28554728
4-chloro-3-[[[2-(3-fluorophenoxy)acetyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 3971175
2-(4-iodophenoxy)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]acetohydrazide
CID 4844211
N-methyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]methyl]benzamide
CID 55590785
N,N-dimethyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]acetamide
CID 9480621
N,N-dimethyl-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 37349562
4-ethoxy-N'-[2-[4-(trifluoromethyl)phenoxy]acetyl]benzohydrazide
CID 55786703
2-[3-(trifluoromethyl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 100757803

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide (CID 2548184) is N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)COc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is HKCYDKWBLHEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S/c1-24(2)30(27,28)15-8-6-12(7-9-15)17(26)23-22-16(25)11-29-14-5-3-4-13(10-14)18(19,20)21/h3-10H,11H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide?
N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 445.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 2548184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).