2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C19H22N2O3S — CID 166370014

IUPAC2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc2c(c1)NC(=O)N(Cc1cccc(C(C)(C)C)c1)S2(=O)=O
InChIInChI=1S/C19H22N2O3S/c1-13-8-9-17-16(10-13)20-18(22)21(25(17,23)24)12-14-6-5-7-15(11-14)19(2,3)4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyGUUAMNVATYJBNQ-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.03
Rot. Bonds2

About 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 166370014) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID166370014
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1ccc2c(c1)NC(=O)N(Cc1cccc(C(C)(C)C)c1)S2(=O)=O
InChIInChI=1S/C19H22N2O3S/c1-13-8-9-17-16(10-13)20-18(22)21(25(17,23)24)12-14-6-5-7-15(11-14)19(2,3)4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyGUUAMNVATYJBNQ-UHFFFAOYSA-N
XLogP4.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 166370014) is 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is Cc1ccc2c(c1)NC(=O)N(Cc1cccc(C(C)(C)C)c1)S2(=O)=O.
What is the InChIKey of 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is GUUAMNVATYJBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13-8-9-17-16(10-13)20-18(22)21(25(17,23)24)12-14-6-5-7-15(11-14)19(2,3)4/h5-11H,12H2,1-4H3,(H,20,22).
What are the key properties of 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 358.46 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butylphenyl)methyl]-6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 166370014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).