1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C28H25BrF2N4O4S2 — CID 158908810

IUPAC1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCc1cc(F)ccc1N1c2ccccc2N(CCBr)S1(=O)=O.Cc1cc(F)ccc1N1c2ccccc2NS1(=O)=O
InChIInChI=1S/C15H14BrFN2O2S.C13H11FN2O2S/c1-11-10-12(17)6-7-13(11)19-15-5-3-2-4-14(15)18(9-8-16)22(19,20)21;1-9-8-10(14)6-7-12(9)16-13-5-3-2-4-11(13)15-19(16,17)18/h2-7,10H,8-9H2,1H3;2-8,15H,1H3
InChIKeyJGJPDMSBWBYPML-UHFFFAOYSA-N
MW663.57 g/mol
LogP6.67
Rot. Bonds4

About 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 158908810) has the molecular formula C28H25BrF2N4O4S2 and a molecular weight of 663.57 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID158908810
Molecular FormulaC28H25BrF2N4O4S2
Molecular Weight663.57 g/mol
Exact Mass662.05
IUPAC Name1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCc1cc(F)ccc1N1c2ccccc2N(CCBr)S1(=O)=O.Cc1cc(F)ccc1N1c2ccccc2NS1(=O)=O
InChIInChI=1S/C15H14BrFN2O2S.C13H11FN2O2S/c1-11-10-12(17)6-7-13(11)19-15-5-3-2-4-14(15)18(9-8-16)22(19,20)21;1-9-8-10(14)6-7-12(9)16-13-5-3-2-4-11(13)15-19(16,17)18/h2-7,10H,8-9H2,1H3;2-8,15H,1H3
InChIKeyJGJPDMSBWBYPML-UHFFFAOYSA-N
XLogP6.67
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.57
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide with MolForge

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Related Compounds

1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68895352
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251390
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 59757033
3-(3-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68896474
3-[3-(2,3-difluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-ethylpropan-1-amine
CID 71091010
3-(4-chloro-2-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68708330
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
1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68897488
(2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831086
3-(3-methyl-2-pyridinyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68896742
4-fluoro-2-methyl-N-[2-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)ethyl]benzenesulfonamide
CID 119101281

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 158908810) is 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is Cc1cc(F)ccc1N1c2ccccc2N(CCBr)S1(=O)=O.Cc1cc(F)ccc1N1c2ccccc2NS1(=O)=O.
What is the InChIKey of 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is JGJPDMSBWBYPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2S.C13H11FN2O2S/c1-11-10-12(17)6-7-13(11)19-15-5-3-2-4-14(15)18(9-8-16)22(19,20)21;1-9-8-10(14)6-7-12(9)16-13-5-3-2-4-11(13)15-19(16,17)18/h2-7,10H,8-9H2,1H3;2-8,15H,1H3.
What are the key properties of 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 663.57 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-(4-fluoro-2-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;3-(4-fluoro-2-methylphenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 158908810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).