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

C17H21N3O3S — CID 24936481

IUPAC3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2ccc(OC)cc2)S1(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-18-12-5-13-19-16-6-3-4-7-17(16)20(24(19,21)22)14-8-10-15(23-2)11-9-14/h3-4,6-11,18H,5,12-13H2,1-2H3
InChIKeyXOJNXTQLKSVTRZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.51
Rot. Bonds6

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

3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (PubChem CID 24936481) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
PubChem CID24936481
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2ccc(OC)cc2)S1(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-18-12-5-13-19-16-6-3-4-7-17(16)20(24(19,21)22)14-8-10-15(23-2)11-9-14/h3-4,6-11,18H,5,12-13H2,1-2H3
InChIKeyXOJNXTQLKSVTRZ-UHFFFAOYSA-N
XLogP2.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.51
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-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (CID 24936481) is 3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is CNCCCN1c2ccccc2N(c2ccc(OC)cc2)S1(=O)=O.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The InChIKey is XOJNXTQLKSVTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-18-12-5-13-19-16-6-3-4-7-17(16)20(24(19,21)22)14-8-10-15(23-2)11-9-14/h3-4,6-11,18H,5,12-13H2,1-2H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine has a molecular weight of 347.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 24936481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).