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

C11H11BrF3NO2S2 — CID 115770403

IUPAC1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCc1cc(S(=O)(=O)N2CC=C(C(F)(F)F)CC2)sc1Br
InChIInChI=1S/C11H11BrF3NO2S2/c1-7-6-9(19-10(7)12)20(17,18)16-4-2-8(3-5-16)11(13,14)15/h2,6H,3-5H2,1H3
InChIKeyXXQAKUOHSQEKOQ-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.70
Rot. Bonds2

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

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 115770403) has the molecular formula C11H11BrF3NO2S2 and a molecular weight of 390.25 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID115770403
Molecular FormulaC11H11BrF3NO2S2
Molecular Weight390.25 g/mol
Exact Mass388.94
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCc1cc(S(=O)(=O)N2CC=C(C(F)(F)F)CC2)sc1Br
InChIInChI=1S/C11H11BrF3NO2S2/c1-7-6-9(19-10(7)12)20(17,18)16-4-2-8(3-5-16)11(13,14)15/h2,6H,3-5H2,1H3
InChIKeyXXQAKUOHSQEKOQ-UHFFFAOYSA-N
XLogP3.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.70
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-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 115770403) is 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is Cc1cc(S(=O)(=O)N2CC=C(C(F)(F)F)CC2)sc1Br.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is XXQAKUOHSQEKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2S2/c1-7-6-9(19-10(7)12)20(17,18)16-4-2-8(3-5-16)11(13,14)15/h2,6H,3-5H2,1H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 390.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 115770403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).