1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline

C15H12BrF2NO2S — CID 176658291

IUPAC1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline
SMILESO=S(=O)(c1ccccc1)N1CCC(F)(F)c2cc(Br)ccc21
InChIInChI=1S/C15H12BrF2NO2S/c16-11-6-7-14-13(10-11)15(17,18)8-9-19(14)22(20,21)12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyKXFKASTWGQKPDT-UHFFFAOYSA-N
MW388.23 g/mol
LogP4.14
Rot. Bonds2

About 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline

1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline (PubChem CID 176658291) has the molecular formula C15H12BrF2NO2S and a molecular weight of 388.23 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline
PubChem CID176658291
Molecular FormulaC15H12BrF2NO2S
Molecular Weight388.23 g/mol
Exact Mass386.97
IUPAC Name1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline
SMILESO=S(=O)(c1ccccc1)N1CCC(F)(F)c2cc(Br)ccc21
InChIInChI=1S/C15H12BrF2NO2S/c16-11-6-7-14-13(10-11)15(17,18)8-9-19(14)22(20,21)12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyKXFKASTWGQKPDT-UHFFFAOYSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline?
The IUPAC name of 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline (CID 176658291) is 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline.
What is the SMILES notation for 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline?
The canonical SMILES for 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline is O=S(=O)(c1ccccc1)N1CCC(F)(F)c2cc(Br)ccc21.
What is the InChIKey of 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline?
The InChIKey is KXFKASTWGQKPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2S/c16-11-6-7-14-13(10-11)15(17,18)8-9-19(14)22(20,21)12-4-2-1-3-5-12/h1-7,10H,8-9H2.
What are the key properties of 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline?
1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline has a molecular weight of 388.23 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-bromo-4,4-difluoro-2,3-dihydroquinoline is sourced from PubChem (CID 176658291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).