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

C23H18F4N2O3S — CID 20970963

IUPAC2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F4N2O3S/c24-19-9-2-1-7-17(19)14-28-15-22(30)29(20-10-3-4-11-21(20)33(28,31)32)13-16-6-5-8-18(12-16)23(25,26)27/h1-12H,13-15H2
InChIKeyYJEQFBYCTNZOPJ-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.58
Rot. Bonds4

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

2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 20970963) has the molecular formula C23H18F4N2O3S and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID20970963
Molecular FormulaC23H18F4N2O3S
Molecular Weight478.47 g/mol
Exact Mass478.10
IUPAC Name2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H18F4N2O3S/c24-19-9-2-1-7-17(19)14-28-15-22(30)29(20-10-3-4-11-21(20)33(28,31)32)13-16-6-5-8-18(12-16)23(25,26)27/h1-12H,13-15H2
InChIKeyYJEQFBYCTNZOPJ-UHFFFAOYSA-N
XLogP4.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 20970963) is 2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one is O=C1CN(Cc2ccccc2F)S(=O)(=O)c2ccccc2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is YJEQFBYCTNZOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O3S/c24-19-9-2-1-7-17(19)14-28-15-22(30)29(20-10-3-4-11-21(20)33(28,31)32)13-16-6-5-8-18(12-16)23(25,26)27/h1-12H,13-15H2.
What are the key properties of 2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one?
2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 478.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-1,1-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 20970963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).