(3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

C16H22FN3O2S — CID 89419847

IUPAC(3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C16H22FN3O2S/c1-15(12-9-11(18)5-6-13(12)17)10-23(21,22)16(14(19)20-15)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10,18H2,1H3,(H2,19,20)/t15-/m0/s1
InChIKeyWWGYWODVFGIRNA-HNNXBMFYSA-N
MW339.44 g/mol
LogP2.11
Rot. Bonds1

About (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

(3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 89419847) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name(3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID89419847
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name(3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C16H22FN3O2S/c1-15(12-9-11(18)5-6-13(12)17)10-23(21,22)16(14(19)20-15)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10,18H2,1H3,(H2,19,20)/t15-/m0/s1
InChIKeyWWGYWODVFGIRNA-HNNXBMFYSA-N
XLogP2.11
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 89419847) is (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is C[C@@]1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCCC2)C(N)=N1.
What is the InChIKey of (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is WWGYWODVFGIRNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c1-15(12-9-11(18)5-6-13(12)17)10-23(21,22)16(14(19)20-15)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10,18H2,1H3,(H2,19,20)/t15-/m0/s1.
What are the key properties of (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
(3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine has a molecular weight of 339.44 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-amino-2-fluorophenyl)-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 89419847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).