N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide

C16H16F3N3O4S2 — CID 119101283

IUPACN-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1c2ccccc2N(CCNS(=O)(=O)c2ccccc2C(F)(F)F)S1(=O)=O
InChIInChI=1S/C16H16F3N3O4S2/c1-21-13-7-3-4-8-14(13)22(28(21,25)26)11-10-20-27(23,24)15-9-5-2-6-12(15)16(17,18)19/h2-9,20H,10-11H2,1H3
InChIKeyXFJCHXCXMOKZHD-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.18
Rot. Bonds5

About N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 119101283) has the molecular formula C16H16F3N3O4S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID119101283
Molecular FormulaC16H16F3N3O4S2
Molecular Weight435.45 g/mol
Exact Mass435.05
IUPAC NameN-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCN1c2ccccc2N(CCNS(=O)(=O)c2ccccc2C(F)(F)F)S1(=O)=O
InChIInChI=1S/C16H16F3N3O4S2/c1-21-13-7-3-4-8-14(13)22(28(21,25)26)11-10-20-27(23,24)15-9-5-2-6-12(15)16(17,18)19/h2-9,20H,10-11H2,1H3
InChIKeyXFJCHXCXMOKZHD-UHFFFAOYSA-N
XLogP2.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-methyl-N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]benzenesulfonamide
CID 119101281
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
N-(2-piperazin-1-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 119966447
N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 71795223
N-(6-aminohexyl)-2-(trifluoromethyl)benzenesulfonamide
CID 22719674
2-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537599
N-[2-(2-hydroxypropylamino)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104593954
1-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]triazole-4,5-dicarboxylic acid
CID 71517505
N-[2-(4-ethoxyphenoxy)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 30366264
2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetic acid
CID 79469043

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 119101283) is N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide is CN1c2ccccc2N(CCNS(=O)(=O)c2ccccc2C(F)(F)F)S1(=O)=O.
What is the InChIKey of N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XFJCHXCXMOKZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S2/c1-21-13-7-3-4-8-14(13)22(28(21,25)26)11-10-20-27(23,24)15-9-5-2-6-12(15)16(17,18)19/h2-9,20H,10-11H2,1H3.
What are the key properties of N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 435.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 119101283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).