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

C17H21N3O3S — CID 24936749

IUPAC3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-18-11-6-12-19-16-9-3-4-10-17(16)20(24(19,21)22)14-7-5-8-15(13-14)23-2/h3-5,7-10,13,18H,6,11-12H2,1-2H3
InChIKeyGAXXBXWKZXCUGV-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.51
Rot. Bonds6

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

3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (PubChem CID 24936749) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
PubChem CID24936749
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-18-11-6-12-19-16-9-3-4-10-17(16)20(24(19,21)22)14-7-5-8-15(13-14)23-2/h3-5,7-10,13,18H,6,11-12H2,1-2H3
InChIKeyGAXXBXWKZXCUGV-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-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (CID 24936749) is 3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is CNCCCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O.
What is the InChIKey of 3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The InChIKey is GAXXBXWKZXCUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-18-11-6-12-19-16-9-3-4-10-17(16)20(24(19,21)22)14-7-5-8-15(13-14)23-2/h3-5,7-10,13,18H,6,11-12H2,1-2H3.
What are the key properties of 3-[3-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
3-[3-(3-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-(3-methoxyphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 24936749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).