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

C21H17ClN2O4S — CID 18590232

IUPAC2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C21H17ClN2O4S/c1-28-18-9-4-6-15(12-18)14-23-19-10-2-3-11-20(19)29(26,27)24(21(23)25)17-8-5-7-16(22)13-17/h2-13H,14H2,1H3
InChIKeyFCIFQRAZCNIIED-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.68
Rot. Bonds4

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

2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 18590232) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID18590232
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1cccc(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C21H17ClN2O4S/c1-28-18-9-4-6-15(12-18)14-23-19-10-2-3-11-20(19)29(26,27)24(21(23)25)17-8-5-7-16(22)13-17/h2-13H,14H2,1H3
InChIKeyFCIFQRAZCNIIED-UHFFFAOYSA-N
XLogP4.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 18590232) is 2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is COc1cccc(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is FCIFQRAZCNIIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-28-18-9-4-6-15(12-18)14-23-19-10-2-3-11-20(19)29(26,27)24(21(23)25)17-8-5-7-16(22)13-17/h2-13H,14H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 428.90 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18590232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).