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

C24H21F3N2O3S — CID 20970960

IUPAC2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCc1ccc(CN2CC(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H21F3N2O3S/c1-17-9-11-18(12-10-17)14-28-16-23(30)29(21-7-2-3-8-22(21)33(28,31)32)15-19-5-4-6-20(13-19)24(25,26)27/h2-13H,14-16H2,1H3
InChIKeyLUGUYNQRAQLOLJ-UHFFFAOYSA-N
MW474.50 g/mol
LogP4.75
Rot. Bonds4

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

2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 20970960) has the molecular formula C24H21F3N2O3S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID20970960
Molecular FormulaC24H21F3N2O3S
Molecular Weight474.50 g/mol
Exact Mass474.12
IUPAC Name2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESCc1ccc(CN2CC(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H21F3N2O3S/c1-17-9-11-18(12-10-17)14-28-16-23(30)29(21-7-2-3-8-22(21)33(28,31)32)15-19-5-4-6-20(13-19)24(25,26)27/h2-13H,14-16H2,1H3
InChIKeyLUGUYNQRAQLOLJ-UHFFFAOYSA-N
XLogP4.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 20970960) is 2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one is Cc1ccc(CN2CC(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is LUGUYNQRAQLOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S/c1-17-9-11-18(12-10-17)14-28-16-23(30)29(21-7-2-3-8-22(21)33(28,31)32)15-19-5-4-6-20(13-19)24(25,26)27/h2-13H,14-16H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 474.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 20970960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).