6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide

C13H13BrFNO2S — CID 90033412

IUPAC6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide
SMILESCC1(c2cc(Br)ccc2F)N=C2C1S(=O)(=O)C2(C)C
InChIInChI=1S/C13H13BrFNO2S/c1-12(2)10-11(19(12,17)18)13(3,16-10)8-6-7(14)4-5-9(8)15/h4-6,11H,1-3H3
InChIKeyCHLKPARPEHLFGX-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.83
Rot. Bonds1

About 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide

6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide (PubChem CID 90033412) has the molecular formula C13H13BrFNO2S and a molecular weight of 346.22 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide
PubChem CID90033412
Molecular FormulaC13H13BrFNO2S
Molecular Weight346.22 g/mol
Exact Mass344.98
IUPAC Name6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide
SMILESCC1(c2cc(Br)ccc2F)N=C2C1S(=O)(=O)C2(C)C
InChIInChI=1S/C13H13BrFNO2S/c1-12(2)10-11(19(12,17)18)13(3,16-10)8-6-7(14)4-5-9(8)15/h4-6,11H,1-3H3
InChIKeyCHLKPARPEHLFGX-UHFFFAOYSA-N
XLogP2.83
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-(5-bromo-2-fluorophenyl)-1-(fluoromethyl)-4-methyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-2-en-2-amine
CID 142379293
(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 159196026
(3R)-3-(5-bromo-2-fluorophenyl)-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86728107
5-(5-bromo-2-fluorophenyl)-2-butyl-5-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 123668808
(4aR,7aR)-4a-(5-bromo-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-amine
CID 129201667
(4aS,8aR)-4a-(5-bromo-2-fluorophenyl)-2,2,7,7-tetramethyl-3-methylidene-4,5,8,8a-tetrahydropyrano[4,3-b][1,4]thiazine 1,1-dioxide
CID 160657936
(2S,4R)-2-(5-bromo-2-fluorophenyl)-N,2,5,5,6-pentamethyl-3,4-dihydropyridin-4-amine
CID 144715692
5-(5-bromo-2-fluorophenyl)-1-cyclopropyl-5-methyl-4H-imidazol-2-amine
CID 82973719
N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 90441791
[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173070
(2R,5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-amine
CID 126634136
4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene
CID 116540408

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide?
The IUPAC name of 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide (CID 90033412) is 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide.
What is the SMILES notation for 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide?
The canonical SMILES for 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide is CC1(c2cc(Br)ccc2F)N=C2C1S(=O)(=O)C2(C)C.
What is the InChIKey of 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide?
The InChIKey is CHLKPARPEHLFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2S/c1-12(2)10-11(19(12,17)18)13(3,16-10)8-6-7(14)4-5-9(8)15/h4-6,11H,1-3H3.
What are the key properties of 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide?
6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide has a molecular weight of 346.22 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenyl)-3,3,6-trimethyl-2λ6-thia-5-azabicyclo[2.2.0]hex-4-ene 2,2-dioxide is sourced from PubChem (CID 90033412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).