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

C17H21N3O2S — CID 25029543

IUPAC3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCN1Cc2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H21N3O2S/c1-18-12-7-13-19-14-15-8-5-6-11-17(15)20(23(19,21)22)16-9-3-2-4-10-16/h2-6,8-11,18H,7,12-14H2,1H3
InChIKeyUBBWGPMMVOSPDJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.49
Rot. Bonds5

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

3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine (PubChem CID 25029543) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine
PubChem CID25029543
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCN1Cc2ccccc2N(c2ccccc2)S1(=O)=O
InChIInChI=1S/C17H21N3O2S/c1-18-12-7-13-19-14-15-8-5-6-11-17(15)20(23(19,21)22)16-9-3-2-4-10-16/h2-6,8-11,18H,7,12-14H2,1H3
InChIKeyUBBWGPMMVOSPDJ-UHFFFAOYSA-N
XLogP2.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine (CID 25029543) is 3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine is CNCCCN1Cc2ccccc2N(c2ccccc2)S1(=O)=O.
What is the InChIKey of 3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine?
The InChIKey is UBBWGPMMVOSPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-18-12-7-13-19-14-15-8-5-6-11-17(15)20(23(19,21)22)16-9-3-2-4-10-16/h2-6,8-11,18H,7,12-14H2,1H3.
What are the key properties of 3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine?
3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine has a molecular weight of 331.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dioxo-1-phenyl-4H-2λ6,1,3-benzothiadiazin-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 25029543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).