1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine

C14H18FN3O2S — CID 79499429

IUPAC1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine
SMILESCS(=O)(=O)C1CCCC12CN=C(N)N2c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O2S/c1-21(19,20)12-3-2-8-14(12)9-17-13(16)18(14)11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3,(H2,16,17)
InChIKeyKPHVHRYXPVFUFD-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.30
Rot. Bonds2

About 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine

1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine (PubChem CID 79499429) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine
PubChem CID79499429
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine
SMILESCS(=O)(=O)C1CCCC12CN=C(N)N2c1ccc(F)cc1
InChIInChI=1S/C14H18FN3O2S/c1-21(19,20)12-3-2-8-14(12)9-17-13(16)18(14)11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3,(H2,16,17)
InChIKeyKPHVHRYXPVFUFD-UHFFFAOYSA-N
XLogP1.30
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine?
The IUPAC name of 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine (CID 79499429) is 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine is CS(=O)(=O)C1CCCC12CN=C(N)N2c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine?
The InChIKey is KPHVHRYXPVFUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-21(19,20)12-3-2-8-14(12)9-17-13(16)18(14)11-6-4-10(15)5-7-11/h4-7,12H,2-3,8-9H2,1H3,(H2,16,17).
What are the key properties of 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine?
1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine has a molecular weight of 311.38 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-9-methylsulfonyl-1,3-diazaspiro[4.4]non-2-en-2-amine is sourced from PubChem (CID 79499429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).