1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

C10H9BrF3NO2S2 — CID 113339078

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(c1ccc(Br)s1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H9BrF3NO2S2/c11-8-1-2-9(18-8)19(16,17)15-5-3-7(4-6-15)10(12,13)14/h1-3H,4-6H2
InChIKeyQAUBMOIIOSNGHV-UHFFFAOYSA-N
MW376.22 g/mol
LogP3.39
Rot. Bonds2

About 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 113339078) has the molecular formula C10H9BrF3NO2S2 and a molecular weight of 376.22 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID113339078
Molecular FormulaC10H9BrF3NO2S2
Molecular Weight376.22 g/mol
Exact Mass374.92
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESO=S(=O)(c1ccc(Br)s1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H9BrF3NO2S2/c11-8-1-2-9(18-8)19(16,17)15-5-3-7(4-6-15)10(12,13)14/h1-3H,4-6H2
InChIKeyQAUBMOIIOSNGHV-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 113339078) is 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is O=S(=O)(c1ccc(Br)s1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is QAUBMOIIOSNGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO2S2/c11-8-1-2-9(18-8)19(16,17)15-5-3-7(4-6-15)10(12,13)14/h1-3H,4-6H2.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 376.22 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 113339078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).