2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

C22H17ClN2O4S — CID 18590233

IUPAC2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C(=O)CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H17ClN2O4S/c1-15-9-11-16(12-10-15)20(26)14-24-19-7-2-3-8-21(19)30(28,29)25(22(24)27)18-6-4-5-17(23)13-18/h2-13H,14H2,1H3
InChIKeyOFPNRFMYBCYPDX-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.67
Rot. Bonds4

About 2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 18590233) has the molecular formula C22H17ClN2O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID18590233
Molecular FormulaC22H17ClN2O4S
Molecular Weight440.91 g/mol
Exact Mass440.06
IUPAC Name2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(C(=O)CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H17ClN2O4S/c1-15-9-11-16(12-10-15)20(26)14-24-19-7-2-3-8-21(19)30(28,29)25(22(24)27)18-6-4-5-17(23)13-18/h2-13H,14H2,1H3
InChIKeyOFPNRFMYBCYPDX-UHFFFAOYSA-N
XLogP4.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.67
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-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (CID 18590233) is 2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is Cc1ccc(C(=O)CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is OFPNRFMYBCYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S/c1-15-9-11-16(12-10-15)20(26)14-24-19-7-2-3-8-21(19)30(28,29)25(22(24)27)18-6-4-5-17(23)13-18/h2-13H,14H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
2-(3-chlorophenyl)-4-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 440.91 g/mol, XLogP of 4.67, 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-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18590233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).