2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C15H20N2O4S — CID 167772617

IUPAC2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC1(C)CC(CN2C(=O)Nc3ccccc3S2(=O)=O)CCO1
InChIInChI=1S/C15H20N2O4S/c1-15(2)9-11(7-8-21-15)10-17-14(18)16-12-5-3-4-6-13(12)22(17,19)20/h3-6,11H,7-10H2,1-2H3,(H,16,18)
InChIKeyQKAJXRXTHFWIOS-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.43
Rot. Bonds2

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

2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 167772617) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID167772617
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCC1(C)CC(CN2C(=O)Nc3ccccc3S2(=O)=O)CCO1
InChIInChI=1S/C15H20N2O4S/c1-15(2)9-11(7-8-21-15)10-17-14(18)16-12-5-3-4-6-13(12)22(17,19)20/h3-6,11H,7-10H2,1-2H3,(H,16,18)
InChIKeyQKAJXRXTHFWIOS-UHFFFAOYSA-N
XLogP2.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

4-methyl-1,1-dioxo-2-[2-[(2R)-oxolan-2-yl]ethyl]-1lambda6,2,4-benzothiadiazin-3-one
CID 125537243
2-[(4-Fluorophenyl)methyl]-4-(oxan-4-ylmethyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 154830977
1-[4-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-methoxypropan-1-one
CID 110220071
7-methyl-3-(oxan-4-yl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 169226849
1-(2-Methylpropyl)-3-(2-morpholin-4-ylsulfonylphenyl)urea
CID 53610234
1-Methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea
CID 56890046
N-propyl-4-({[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}amino)benzenesulfonamide
CID 72936639
2-(2-methylbutyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one
CID 75425656
2-(2-methylpropyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one
CID 82088452
2-(2-methoxyethyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one
CID 82088955
1-(Oxan-4-ylmethyl)-3-(4-sulfamoylphenyl)urea
CID 108912788
3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 110244870

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 167772617) is 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CC1(C)CC(CN2C(=O)Nc3ccccc3S2(=O)=O)CCO1.
What is the InChIKey of 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is QKAJXRXTHFWIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-15(2)9-11(7-8-21-15)10-17-14(18)16-12-5-3-4-6-13(12)22(17,19)20/h3-6,11H,7-10H2,1-2H3,(H,16,18).
What are the key properties of 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 324.40 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyloxan-4-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 167772617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).