3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine

C18H23N3O3S — CID 25029546

IUPAC3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCN1Cc2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIInChI=1S/C18H23N3O3S/c1-19-11-6-12-20-14-15-7-3-4-10-18(15)21(25(20,22)23)16-8-5-9-17(13-16)24-2/h3-5,7-10,13,19H,6,11-12,14H2,1-2H3
InChIKeyZFGMAUXPSXKTKJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.50
Rot. Bonds6

About 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine

3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 25029546) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
PubChem CID25029546
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCN1Cc2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIInChI=1S/C18H23N3O3S/c1-19-11-6-12-20-14-15-7-3-4-10-18(15)21(25(20,22)23)16-8-5-9-17(13-16)24-2/h3-5,7-10,13,19H,6,11-12,14H2,1-2H3
InChIKeyZFGMAUXPSXKTKJ-UHFFFAOYSA-N
XLogP2.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine (CID 25029546) is 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine is CNCCCN1Cc2ccccc2N(c2cccc(OC)c2)S1(=O)=O.
What is the InChIKey of 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is ZFGMAUXPSXKTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-19-11-6-12-20-14-15-7-3-4-10-18(15)21(25(20,22)23)16-8-5-9-17(13-16)24-2/h3-5,7-10,13,19H,6,11-12,14H2,1-2H3.
What are the key properties of 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 361.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 25029546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).