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

C22H19ClN2O3S — CID 50816164

IUPAC5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C22H19ClN2O3S/c23-19-12-10-18(11-13-19)14-24-16-22(26)25(15-17-6-2-1-3-7-17)20-8-4-5-9-21(20)29(24,27)28/h1-13H,14-16H2
InChIKeyLCYNHHZFIBAUKQ-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.08
Rot. Bonds4

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

5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 50816164) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID50816164
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C22H19ClN2O3S/c23-19-12-10-18(11-13-19)14-24-16-22(26)25(15-17-6-2-1-3-7-17)20-8-4-5-9-21(20)29(24,27)28/h1-13H,14-16H2
InChIKeyLCYNHHZFIBAUKQ-UHFFFAOYSA-N
XLogP4.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one (CID 50816164) is 5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is O=C1CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is LCYNHHZFIBAUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c23-19-12-10-18(11-13-19)14-24-16-22(26)25(15-17-6-2-1-3-7-17)20-8-4-5-9-21(20)29(24,27)28/h1-13H,14-16H2.
What are the key properties of 5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one?
5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 426.93 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(4-chlorophenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 50816164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).