2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one

C15H14N2O3S — CID 11722451

IUPAC2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2ccccc2)S(=O)(=O)c2ccccc2N1
InChIInChI=1S/C15H14N2O3S/c18-15-11-17(10-12-6-2-1-3-7-12)21(19,20)14-9-5-4-8-13(14)16-15/h1-9H,10-11H2,(H,16,18)
InChIKeyASPKTPVXZFYGGH-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.83
Rot. Bonds2

About 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one

2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one (PubChem CID 11722451) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one.

Molecular Properties

Compound Name2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one
PubChem CID11722451
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one
SMILESO=C1CN(Cc2ccccc2)S(=O)(=O)c2ccccc2N1
InChIInChI=1S/C15H14N2O3S/c18-15-11-17(10-12-6-2-1-3-7-12)21(19,20)14-9-5-4-8-13(14)16-15/h1-9H,10-11H2,(H,16,18)
InChIKeyASPKTPVXZFYGGH-UHFFFAOYSA-N
XLogP1.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one?
The IUPAC name of 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one (CID 11722451) is 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one.
What is the SMILES notation for 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one?
The canonical SMILES for 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one is O=C1CN(Cc2ccccc2)S(=O)(=O)c2ccccc2N1.
What is the InChIKey of 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one?
The InChIKey is ASPKTPVXZFYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-15-11-17(10-12-6-2-1-3-7-12)21(19,20)14-9-5-4-8-13(14)16-15/h1-9H,10-11H2,(H,16,18).
What are the key properties of 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one?
2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one has a molecular weight of 302.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dioxo-3,5-dihydro-1λ6,2,5-benzothiadiazepin-4-one is sourced from PubChem (CID 11722451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).