4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H24N2O4S — CID 7470823

IUPAC4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1ccc(N2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-5-15-10-12-16(13-11-15)23-20(25)22(14-19(24)21(2,3)4)17-8-6-7-9-18(17)28(23,26)27/h6-13H,5,14H2,1-4H3
InChIKeyRWAFGCITHKSHOK-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.00
Rot. Bonds4

About 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 7470823) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID7470823
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1ccc(N2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C21H24N2O4S/c1-5-15-10-12-16(13-11-15)23-20(25)22(14-19(24)21(2,3)4)17-8-6-7-9-18(17)28(23,26)27/h6-13H,5,14H2,1-4H3
InChIKeyRWAFGCITHKSHOK-UHFFFAOYSA-N
XLogP4.00
TPSA74.76 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 ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 7470823) is 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCc1ccc(N2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is RWAFGCITHKSHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-5-15-10-12-16(13-11-15)23-20(25)22(14-19(24)21(2,3)4)17-8-6-7-9-18(17)28(23,26)27/h6-13H,5,14H2,1-4H3.
What are the key properties of 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 400.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2-oxobutyl)-2-(4-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 7470823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).