3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride

C17H20ClF2N3O2S — CID 68896726

IUPAC3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride
SMILESCCNCCCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O.Cl
InChIInChI=1S/C17H19F2N3O2S.ClH/c1-2-20-10-5-11-21-16-6-3-4-7-17(16)22(25(21,23)24)15-9-8-13(18)12-14(15)19;/h3-4,6-9,12,20H,2,5,10-11H2,1H3;1H
InChIKeyNTBQJUONSMTKDG-UHFFFAOYSA-N
MW403.88 g/mol
LogP3.59
Rot. Bonds6

About 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride

3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride (PubChem CID 68896726) has the molecular formula C17H20ClF2N3O2S and a molecular weight of 403.88 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride
PubChem CID68896726
Molecular FormulaC17H20ClF2N3O2S
Molecular Weight403.88 g/mol
Exact Mass403.09
IUPAC Name3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride
SMILESCCNCCCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O.Cl
InChIInChI=1S/C17H19F2N3O2S.ClH/c1-2-20-10-5-11-21-16-6-3-4-7-17(16)22(25(21,23)24)15-9-8-13(18)12-14(15)19;/h3-4,6-9,12,20H,2,5,10-11H2,1H3;1H
InChIKeyNTBQJUONSMTKDG-UHFFFAOYSA-N
XLogP3.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 53.59
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-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride (CID 68896726) is 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride is CCNCCCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O.Cl.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride?
The InChIKey is NTBQJUONSMTKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2S.ClH/c1-2-20-10-5-11-21-16-6-3-4-7-17(16)22(25(21,23)24)15-9-8-13(18)12-14(15)19;/h3-4,6-9,12,20H,2,5,10-11H2,1H3;1H.
What are the key properties of 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride?
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride has a molecular weight of 403.88 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 68896726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).