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

C17H19ClFN3O2S — CID 25029548

IUPAC3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCN1Cc2ccccc2N(c2ccc(F)c(Cl)c2)S1(=O)=O
InChIInChI=1S/C17H19ClFN3O2S/c1-20-9-4-10-21-12-13-5-2-3-6-17(13)22(25(21,23)24)14-7-8-16(19)15(18)11-14/h2-3,5-8,11,20H,4,9-10,12H2,1H3
InChIKeyAOJOZQNALFJCNW-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.29
Rot. Bonds5

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

3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine (PubChem CID 25029548) has the molecular formula C17H19ClFN3O2S and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
PubChem CID25029548
Molecular FormulaC17H19ClFN3O2S
Molecular Weight383.88 g/mol
Exact Mass383.09
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine
SMILESCNCCCN1Cc2ccccc2N(c2ccc(F)c(Cl)c2)S1(=O)=O
InChIInChI=1S/C17H19ClFN3O2S/c1-20-9-4-10-21-12-13-5-2-3-6-17(13)22(25(21,23)24)14-7-8-16(19)15(18)11-14/h2-3,5-8,11,20H,4,9-10,12H2,1H3
InChIKeyAOJOZQNALFJCNW-UHFFFAOYSA-N
XLogP3.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.29
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-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine (CID 25029548) is 3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine is CNCCCN1Cc2ccccc2N(c2ccc(F)c(Cl)c2)S1(=O)=O.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
The InChIKey is AOJOZQNALFJCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2S/c1-20-9-4-10-21-12-13-5-2-3-6-17(13)22(25(21,23)24)14-7-8-16(19)15(18)11-14/h2-3,5-8,11,20H,4,9-10,12H2,1H3.
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine?
3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine has a molecular weight of 383.88 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 25029548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).