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

C14H16BrFN2O2S — CID 86715829

IUPAC(7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2cc(Br)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C14H16BrFN2O2S/c1-13(10-7-9(15)3-4-11(10)16)8-21(19,20)14(5-2-6-14)12(17)18-13/h3-4,7H,2,5-6,8H2,1H3,(H2,17,18)/t13-/m0/s1
InChIKeyOHIZIMKLTSXLIE-ZDUSSCGKSA-N
MW375.26 g/mol
LogP2.51
Rot. Bonds1

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

(7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 86715829) has the molecular formula C14H16BrFN2O2S and a molecular weight of 375.26 g/mol. Its IUPAC name is (7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name(7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID86715829
Molecular FormulaC14H16BrFN2O2S
Molecular Weight375.26 g/mol
Exact Mass374.01
IUPAC Name(7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2cc(Br)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C14H16BrFN2O2S/c1-13(10-7-9(15)3-4-11(10)16)8-21(19,20)14(5-2-6-14)12(17)18-13/h3-4,7H,2,5-6,8H2,1H3,(H2,17,18)/t13-/m0/s1
InChIKeyOHIZIMKLTSXLIE-ZDUSSCGKSA-N
XLogP2.51
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US9181236, Table A, 31
CID 86715771
(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095400
(7R)-9-amino-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5lambda6-thia-8-azaspiro[3.5]non-8-en-2-ol
CID 86715819
US9499502, Table A: Entry 11
CID 89095185
(3R,6R)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095404
(3R,6R)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095407
(3R,6S)-6-[(3-bromophenyl)methyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095409
US9499502, Table A: Entry 14
CID 89095533
(7S)-7-(5-bromo-2-fluorophenyl)-7-(fluoromethyl)-5,5-dioxo-5lambda6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 117869692
(7R)-7-(5-bromo-2-fluorophenyl)-2-fluoro-7-methyl-5,5-dioxo-5lambda6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 117869730
(2S,5R)-5-ethylsulfonyl-2-(fluoromethyl)-2-(2-fluorophenyl)-5-methyl-3,4-dihydropyridin-6-amine
CID 159467217
(6R)-6-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4,4-dioxo-4lambda6-thia-7-azaspiro[2.5]oct-7-en-8-amine
CID 86715954

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of (7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 86715829) is (7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for (7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for (7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is C[C@@]1(c2cc(Br)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1.
What is the InChIKey of (7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is OHIZIMKLTSXLIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16BrFN2O2S/c1-13(10-7-9(15)3-4-11(10)16)8-21(19,20)14(5-2-6-14)12(17)18-13/h3-4,7H,2,5-6,8H2,1H3,(H2,17,18)/t13-/m0/s1.
What are the key properties of (7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
(7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 375.26 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(5-bromo-2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 86715829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).