N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide

C17H13F3N2O5S — CID 56561993

IUPACN-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C17H13F3N2O5S/c1-22(9-10-2-4-11(5-3-10)27-17(18,19)20)28(25,26)12-6-7-13-14(8-12)16(24)21-15(13)23/h2-8H,9H2,1H3,(H,21,23,24)
InChIKeyWCSKQDRAZCTMFO-UHFFFAOYSA-N
MW414.36 g/mol
LogP2.29
Rot. Bonds5

About N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide

N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide (PubChem CID 56561993) has the molecular formula C17H13F3N2O5S and a molecular weight of 414.36 g/mol. Its IUPAC name is N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide.

Molecular Properties

Compound NameN-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide
PubChem CID56561993
Molecular FormulaC17H13F3N2O5S
Molecular Weight414.36 g/mol
Exact Mass414.05
IUPAC NameN-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C17H13F3N2O5S/c1-22(9-10-2-4-11(5-3-10)27-17(18,19)20)28(25,26)12-6-7-13-14(8-12)16(24)21-15(13)23/h2-8H,9H2,1H3,(H,21,23,24)
InChIKeyWCSKQDRAZCTMFO-UHFFFAOYSA-N
XLogP2.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 159993628
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 56587276
N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 56587385
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 39794988
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1,3-dioxoisoindole-5-sulfonamide
CID 56561819
N-(2-aminoethyl)-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
CID 55103943
dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55905259
N-[(4-fluorophenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4794072
5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 37491987
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 175946783
N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812342

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide?
The IUPAC name of N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide (CID 56561993) is N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide.
What is the SMILES notation for N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide?
The canonical SMILES for N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide is CN(Cc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide?
The InChIKey is WCSKQDRAZCTMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5S/c1-22(9-10-2-4-11(5-3-10)27-17(18,19)20)28(25,26)12-6-7-13-14(8-12)16(24)21-15(13)23/h2-8H,9H2,1H3,(H,21,23,24).
What are the key properties of N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide?
N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide has a molecular weight of 414.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,3-dioxo-N-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-sulfonamide is sourced from PubChem (CID 56561993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).