1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

C15H13BrF2N2O2S — CID 68895352

IUPAC1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(CCCBr)c2ccccc2N1c1ccc(F)cc1F
InChIInChI=1S/C15H13BrF2N2O2S/c16-8-3-9-19-14-4-1-2-5-15(14)20(23(19,21)22)13-7-6-11(17)10-12(13)18/h1-2,4-7,10H,3,8-9H2
InChIKeyGKDBHZCUGIHEAM-UHFFFAOYSA-N
MW403.25 g/mol
LogP3.95
Rot. Bonds4

About 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 68895352) has the molecular formula C15H13BrF2N2O2S and a molecular weight of 403.25 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID68895352
Molecular FormulaC15H13BrF2N2O2S
Molecular Weight403.25 g/mol
Exact Mass401.98
IUPAC Name1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)N(CCCBr)c2ccccc2N1c1ccc(F)cc1F
InChIInChI=1S/C15H13BrF2N2O2S/c16-8-3-9-19-14-4-1-2-5-15(14)20(23(19,21)22)13-7-6-11(17)10-12(13)18/h1-2,4-7,10H,3,8-9H2
InChIKeyGKDBHZCUGIHEAM-UHFFFAOYSA-N
XLogP3.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 68895352) is 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)N(CCCBr)c2ccccc2N1c1ccc(F)cc1F.
What is the InChIKey of 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is GKDBHZCUGIHEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2O2S/c16-8-3-9-19-14-4-1-2-5-15(14)20(23(19,21)22)13-7-6-11(17)10-12(13)18/h1-2,4-7,10H,3,8-9H2.
What are the key properties of 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 403.25 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 68895352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).