2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H24N2O4S — CID 154854258

IUPAC2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(CC3CCOCC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H24N2O4S/c1-2-16-6-5-7-18(14-16)23-21(24)22(15-17-10-12-27-13-11-17)19-8-3-4-9-20(19)28(23,25)26/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyBDFVHTLDWICDFL-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.81
Rot. Bonds4

About 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 154854258) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID154854258
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(CC3CCOCC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H24N2O4S/c1-2-16-6-5-7-18(14-16)23-21(24)22(15-17-10-12-27-13-11-17)19-8-3-4-9-20(19)28(23,25)26/h3-9,14,17H,2,10-13,15H2,1H3
InChIKeyBDFVHTLDWICDFL-UHFFFAOYSA-N
XLogP3.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethylphenyl)-4-(2-methylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 7185170
2-(4-ethylphenyl)-4-(4-vinylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 7470830
2-(2,5-dimethylphenyl)-4-(2-methylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033692
4-Benzyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
CID 8721673
2-(2-Ethylphenyl)-4-methyl-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 16033695
4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 7470823
2-(3-Methylphenyl)-4-[4-(2-methyl-2-propanyl)benzyl]-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033694
2-(4-isopropylphenyl)-4-(3-methylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033754
4-(2-methylbenzyl)-2-(4-methylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 2151531
2-(3,5-dimethylphenyl)-4-(3-fluorobenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 7184210
ethyl [2-(3,4-dimethylphenyl)-1,1-dioxido-3-oxo-2,3-dihydro-4H-1,2,4-benzothiadiazin-4-yl]acetate
CID 7185281
ethyl 2-{2-[(4-fluorophenyl)methyl]-1,1,3-trioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-4-yl}acetate
CID 7245843

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 154854258) is 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCc1cccc(N2C(=O)N(CC3CCOCC3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is BDFVHTLDWICDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-2-16-6-5-7-18(14-16)23-21(24)22(15-17-10-12-27-13-11-17)19-8-3-4-9-20(19)28(23,25)26/h3-9,14,17H,2,10-13,15H2,1H3.
What are the key properties of 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 400.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-4-(oxan-4-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 154854258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).