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

C22H18BrFN2O3S — CID 20970949

IUPAC2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccccc2N1Cc1ccccc1F
InChIInChI=1S/C22H18BrFN2O3S/c23-18-8-5-6-16(12-18)13-25-15-22(27)26(14-17-7-1-2-9-19(17)24)20-10-3-4-11-21(20)30(25,28)29/h1-12H,13-15H2
InChIKeyKFOMVPMMNVTESJ-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.33
Rot. Bonds4

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

2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 20970949) has the molecular formula C22H18BrFN2O3S and a molecular weight of 489.37 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID20970949
Molecular FormulaC22H18BrFN2O3S
Molecular Weight489.37 g/mol
Exact Mass488.02
IUPAC Name2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccccc2N1Cc1ccccc1F
InChIInChI=1S/C22H18BrFN2O3S/c23-18-8-5-6-16(12-18)13-25-15-22(27)26(14-17-7-1-2-9-19(17)24)20-10-3-4-11-21(20)30(25,28)29/h1-12H,13-15H2
InChIKeyKFOMVPMMNVTESJ-UHFFFAOYSA-N
XLogP4.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 20970949) is 2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is O=C1CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccccc2N1Cc1ccccc1F.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is KFOMVPMMNVTESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN2O3S/c23-18-8-5-6-16(12-18)13-25-15-22(27)26(14-17-7-1-2-9-19(17)24)20-10-3-4-11-21(20)30(25,28)29/h1-12H,13-15H2.
What are the key properties of 2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 489.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-5-[(2-fluorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 20970949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).