3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine

C18H21F2N3O2S — CID 71091010

IUPAC3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine
SMILESCCNCCCN1c2ccccc2N(c2ccc(C)c(F)c2F)S1(=O)=O
InChIInChI=1S/C18H21F2N3O2S/c1-3-21-11-6-12-22-14-7-4-5-8-15(14)23(26(22,24)25)16-10-9-13(2)17(19)18(16)20/h4-5,7-10,21H,3,6,11-12H2,1-2H3
InChIKeyGJKAKDLIBBONJS-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.48
Rot. Bonds6

About 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine

3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine (PubChem CID 71091010) has the molecular formula C18H21F2N3O2S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine
PubChem CID71091010
Molecular FormulaC18H21F2N3O2S
Molecular Weight381.45 g/mol
Exact Mass381.13
IUPAC Name3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine
SMILESCCNCCCN1c2ccccc2N(c2ccc(C)c(F)c2F)S1(=O)=O
InChIInChI=1S/C18H21F2N3O2S/c1-3-21-11-6-12-22-14-7-4-5-8-15(14)23(26(22,24)25)16-10-9-13(2)17(19)18(16)20/h4-5,7-10,21H,3,6,11-12H2,1-2H3
InChIKeyGJKAKDLIBBONJS-UHFFFAOYSA-N
XLogP3.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine;hydrochloride
CID 68896726
3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757041
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251390
N-methyl-3-[3-(3-methyl-2-pyridinyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 24936873
N-[3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]cyclopropanamine;hydrochloride
CID 69248628
1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68897488
1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68895352
1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine
CID 91458878
3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757069
(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol
CID 59778715
3-[4-fluoro-1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251786
4-(2,2-dioxo-3-phenyl-2λ6,1,3-benzothiadiazol-1-yl)butan-1-amine;ethane
CID 143693852

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine?
The IUPAC name of 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine (CID 71091010) is 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine is CCNCCCN1c2ccccc2N(c2ccc(C)c(F)c2F)S1(=O)=O.
What is the InChIKey of 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine?
The InChIKey is GJKAKDLIBBONJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S/c1-3-21-11-6-12-22-14-7-4-5-8-15(14)23(26(22,24)25)16-10-9-13(2)17(19)18(16)20/h4-5,7-10,21H,3,6,11-12H2,1-2H3.
What are the key properties of 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine?
3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine has a molecular weight of 381.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 71091010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).