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

C16H18FN3O2S — CID 24936614

IUPAC3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C16H18FN3O2S/c1-18-11-6-12-19-15-9-4-5-10-16(15)20(23(19,21)22)14-8-3-2-7-13(14)17/h2-5,7-10,18H,6,11-12H2,1H3
InChIKeyMFTRIVHFDLRKDH-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.64
Rot. Bonds5

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

3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (PubChem CID 24936614) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
PubChem CID24936614
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C16H18FN3O2S/c1-18-11-6-12-19-15-9-4-5-10-16(15)20(23(19,21)22)14-8-3-2-7-13(14)17/h2-5,7-10,18H,6,11-12H2,1H3
InChIKeyMFTRIVHFDLRKDH-UHFFFAOYSA-N
XLogP2.64
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.64
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-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (CID 24936614) is 3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is CNCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The InChIKey is MFTRIVHFDLRKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-18-11-6-12-19-15-9-4-5-10-16(15)20(23(19,21)22)14-8-3-2-7-13(14)17/h2-5,7-10,18H,6,11-12H2,1H3.
What are the key properties of 3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine has a molecular weight of 335.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 24936614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).