4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one

C18H17F3N2O4S — CID 19834906

IUPAC4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O
InChIInChI=1S/C18H17F3N2O4S/c1-11(2)27-14-8-9-16-15(10-14)22(3)17(24)23(28(16,25)26)13-6-4-12(5-7-13)18(19,20)21/h4-11H,1-3H3
InChIKeyYXSMQFWASVONFN-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.26
Rot. Bonds3

About 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one

4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 19834906) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID19834906
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Name4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O
InChIInChI=1S/C18H17F3N2O4S/c1-11(2)27-14-8-9-16-15(10-14)22(3)17(24)23(28(16,25)26)13-6-4-12(5-7-13)18(19,20)21/h4-11H,1-3H3
InChIKeyYXSMQFWASVONFN-UHFFFAOYSA-N
XLogP4.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one (CID 19834906) is 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one is CC(C)Oc1ccc2c(c1)N(C)C(=O)N(c1ccc(C(F)(F)F)cc1)S2(=O)=O.
What is the InChIKey of 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is YXSMQFWASVONFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-11(2)27-14-8-9-16-15(10-14)22(3)17(24)23(28(16,25)26)13-6-4-12(5-7-13)18(19,20)21/h4-11H,1-3H3.
What are the key properties of 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 414.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-dioxo-6-propan-2-yloxy-2-[4-(trifluoromethyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 19834906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).