2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene

C14H11F6NO2S — CID 6624613

IUPAC2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
SMILESO=S(=O)(c1ccccc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F6NO2S/c15-13(16,17)12(14(18,19)20)9-6-7-10(8-9)21(12)24(22,23)11-4-2-1-3-5-11/h1-7,9-10H,8H2
InChIKeyKGTGTVXASKDRCA-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.50
Rot. Bonds2

About 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene

2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 6624613) has the molecular formula C14H11F6NO2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID6624613
Molecular FormulaC14H11F6NO2S
Molecular Weight371.30 g/mol
Exact Mass371.04
IUPAC Name2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene
SMILESO=S(=O)(c1ccccc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H11F6NO2S/c15-13(16,17)12(14(18,19)20)9-6-7-10(8-9)21(12)24(22,23)11-4-2-1-3-5-11/h1-7,9-10H,8H2
InChIKeyKGTGTVXASKDRCA-UHFFFAOYSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene (CID 6624613) is 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene is O=S(=O)(c1ccccc1)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is KGTGTVXASKDRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO2S/c15-13(16,17)12(14(18,19)20)9-6-7-10(8-9)21(12)24(22,23)11-4-2-1-3-5-11/h1-7,9-10H,8H2.
What are the key properties of 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene?
2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 371.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 6624613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).