1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one

C14H11ClN2O3S — CID 10782129

IUPAC1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one
SMILESO=C1NS(=O)(=O)N(Cc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C14H11ClN2O3S/c15-11-5-3-4-10(8-11)9-17-13-7-2-1-6-12(13)14(18)16-21(17,19)20/h1-8H,9H2,(H,16,18)
InChIKeyMWLVDWAYMWCZTD-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.33
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one

1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one (PubChem CID 10782129) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one
PubChem CID10782129
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one
SMILESO=C1NS(=O)(=O)N(Cc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C14H11ClN2O3S/c15-11-5-3-4-10(8-11)9-17-13-7-2-1-6-12(13)14(18)16-21(17,19)20/h1-8H,9H2,(H,16,18)
InChIKeyMWLVDWAYMWCZTD-UHFFFAOYSA-N
XLogP2.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one (CID 10782129) is 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one is O=C1NS(=O)(=O)N(Cc2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one?
The InChIKey is MWLVDWAYMWCZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-11-5-3-4-10(8-11)9-17-13-7-2-1-6-12(13)14(18)16-21(17,19)20/h1-8H,9H2,(H,16,18).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one?
1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one has a molecular weight of 322.77 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2,2-dioxo-2λ6,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 10782129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).