5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one

C23H19F3N2O3S — CID 46375403

IUPAC5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C23H19F3N2O3S/c24-23(25,26)19-10-6-9-18(13-19)14-27-16-22(29)28(15-17-7-2-1-3-8-17)20-11-4-5-12-21(20)32(27,30)31/h1-13H,14-16H2
InChIKeyWUHLYPOIEZTYMX-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.44
Rot. Bonds4

About 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one

5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 46375403) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID46375403
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C23H19F3N2O3S/c24-23(25,26)19-10-6-9-18(13-19)14-27-16-22(29)28(15-17-7-2-1-3-8-17)20-11-4-5-12-21(20)32(27,30)31/h1-13H,14-16H2
InChIKeyWUHLYPOIEZTYMX-UHFFFAOYSA-N
XLogP4.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970960
5-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970905
2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970949
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
2-(2,5-difluorophenyl)-1,1-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1λ6,2,4-benzothiadiazin-3-one
CID 22589235
5-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 20970942
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
1-methyl-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159945
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
CID 87022452
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
3-phenyl-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3733061
2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507449

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 46375403) is 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one is O=C1CN(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is WUHLYPOIEZTYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c24-23(25,26)19-10-6-9-18(13-19)14-27-16-22(29)28(15-17-7-2-1-3-8-17)20-11-4-5-12-21(20)32(27,30)31/h1-13H,14-16H2.
What are the key properties of 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 460.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 46375403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).