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

C20H22N2O3S — CID 154854395

IUPAC4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(CC3CCC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C20H22N2O3S/c1-2-15-7-6-10-17(13-15)22-20(23)21(14-16-8-5-9-16)18-11-3-4-12-19(18)26(22,24)25/h3-4,6-7,10-13,16H,2,5,8-9,14H2,1H3
InChIKeyBQZKRRUTZJQPFA-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.18
Rot. Bonds4

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

4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 154854395) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID154854395
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCCc1cccc(N2C(=O)N(CC3CCC3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C20H22N2O3S/c1-2-15-7-6-10-17(13-15)22-20(23)21(14-16-8-5-9-16)18-11-3-4-12-19(18)26(22,24)25/h3-4,6-7,10-13,16H,2,5,8-9,14H2,1H3
InChIKeyBQZKRRUTZJQPFA-UHFFFAOYSA-N
XLogP4.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 154854395) is 4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is CCc1cccc(N2C(=O)N(CC3CCC3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is BQZKRRUTZJQPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-15-7-6-10-17(13-15)22-20(23)21(14-16-8-5-9-16)18-11-3-4-12-19(18)26(22,24)25/h3-4,6-7,10-13,16H,2,5,8-9,14H2,1H3.
What are the key properties of 4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 370.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethyl)-2-(3-ethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 154854395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).