7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

C13H14BrFN2O2S — CID 142379424

IUPAC7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESNC1=NC(c2cc(Br)ccc2F)CS(=O)(=O)C12CCC2
InChIInChI=1S/C13H14BrFN2O2S/c14-8-2-3-10(15)9(6-8)11-7-20(18,19)13(4-1-5-13)12(16)17-11/h2-3,6,11H,1,4-5,7H2,(H2,16,17)
InChIKeyMKHZHBTUTWTMDF-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.34
Rot. Bonds1

About 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 142379424) has the molecular formula C13H14BrFN2O2S and a molecular weight of 361.24 g/mol. Its IUPAC name is 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID142379424
Molecular FormulaC13H14BrFN2O2S
Molecular Weight361.24 g/mol
Exact Mass359.99
IUPAC Name7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESNC1=NC(c2cc(Br)ccc2F)CS(=O)(=O)C12CCC2
InChIInChI=1S/C13H14BrFN2O2S/c14-8-2-3-10(15)9(6-8)11-7-20(18,19)13(4-1-5-13)12(16)17-11/h2-3,6,11H,1,4-5,7H2,(H2,16,17)
InChIKeyMKHZHBTUTWTMDF-UHFFFAOYSA-N
XLogP2.34
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine with MolForge

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Related Compounds

N-[3-(5-amino-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]formamide
CID 130283816
6-amino-2-(5-bromo-2-fluorophenyl)-5-methyl-3,4-dihydro-2H-pyridine-5-carbonitrile;fluoromethane
CID 145279658
8-(5-bromo-2-fluorophenyl)-9-methyl-5-oxa-7-azaspiro[3.5]non-6-en-6-amine
CID 123724184
2-(5-bromo-2-fluorophenyl)cyclobutan-1-amine
CID 81014478
(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 86715848
N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]formamide
CID 126633533
N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 138495197
(7R)-7-(2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 90024450
[(1R,2R)-2-(5-bromo-2-fluorophenyl)cyclopropyl]methanamine
CID 94556792
(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-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 142379200
(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

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 142379424) is 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is NC1=NC(c2cc(Br)ccc2F)CS(=O)(=O)C12CCC2.
What is the InChIKey of 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is MKHZHBTUTWTMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2S/c14-8-2-3-10(15)9(6-8)11-7-20(18,19)13(4-1-5-13)12(16)17-11/h2-3,6,11H,1,4-5,7H2,(H2,16,17).
What are the key properties of 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 361.24 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-fluorophenyl)-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 142379424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).