2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine

C19H27F2N3O3S — CID 123326923

IUPAC2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine
SMILESCS(=O)(=O)N1CCC2(CCN(C3COC(c4cc(F)ccc4F)C(N)C3)C2)C1
InChIInChI=1S/C19H27F2N3O3S/c1-28(25,26)24-7-5-19(12-24)4-6-23(11-19)14-9-17(22)18(27-10-14)15-8-13(20)2-3-16(15)21/h2-3,8,14,17-18H,4-7,9-12,22H2,1H3
InChIKeyICJHPFIPAVQZIX-UHFFFAOYSA-N
MW415.51 g/mol
LogP1.48
Rot. Bonds3

About 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine

2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine (PubChem CID 123326923) has the molecular formula C19H27F2N3O3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine
PubChem CID123326923
Molecular FormulaC19H27F2N3O3S
Molecular Weight415.51 g/mol
Exact Mass415.17
IUPAC Name2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine
SMILESCS(=O)(=O)N1CCC2(CCN(C3COC(c4cc(F)ccc4F)C(N)C3)C2)C1
InChIInChI=1S/C19H27F2N3O3S/c1-28(25,26)24-7-5-19(12-24)4-6-23(11-19)14-9-17(22)18(27-10-14)15-8-13(20)2-3-16(15)21/h2-3,8,14,17-18H,4-7,9-12,22H2,1H3
InChIKeyICJHPFIPAVQZIX-UHFFFAOYSA-N
XLogP1.48
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine?
The IUPAC name of 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine (CID 123326923) is 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine is CS(=O)(=O)N1CCC2(CCN(C3COC(c4cc(F)ccc4F)C(N)C3)C2)C1.
What is the InChIKey of 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine?
The InChIKey is ICJHPFIPAVQZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O3S/c1-28(25,26)24-7-5-19(12-24)4-6-23(11-19)14-9-17(22)18(27-10-14)15-8-13(20)2-3-16(15)21/h2-3,8,14,17-18H,4-7,9-12,22H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine?
2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine has a molecular weight of 415.51 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine is sourced from PubChem (CID 123326923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).