(5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane

C16H22F2N2O2S — CID 95729364

IUPAC(5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane
SMILESCS(=O)(=O)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1
InChIInChI=1S/C16H22F2N2O2S/c1-23(21,22)20-9-7-16(12-20)6-3-8-19(11-16)10-13-4-2-5-14(17)15(13)18/h2,4-5H,3,6-12H2,1H3/t16-/m0/s1
InChIKeyRREIGLWLVORMBJ-INIZCTEOSA-N
MW344.43 g/mol
LogP2.21
Rot. Bonds3

About (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane

(5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane (PubChem CID 95729364) has the molecular formula C16H22F2N2O2S and a molecular weight of 344.43 g/mol. Its IUPAC name is (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane
PubChem CID95729364
Molecular FormulaC16H22F2N2O2S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name(5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane
SMILESCS(=O)(=O)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1
InChIInChI=1S/C16H22F2N2O2S/c1-23(21,22)20-9-7-16(12-20)6-3-8-19(11-16)10-13-4-2-5-14(17)15(13)18/h2,4-5H,3,6-12H2,1H3/t16-/m0/s1
InChIKeyRREIGLWLVORMBJ-INIZCTEOSA-N
XLogP2.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane?
The IUPAC name of (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane (CID 95729364) is (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane is CS(=O)(=O)N1CC[C@]2(CCCN(Cc3cccc(F)c3F)C2)C1.
What is the InChIKey of (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane?
The InChIKey is RREIGLWLVORMBJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22F2N2O2S/c1-23(21,22)20-9-7-16(12-20)6-3-8-19(11-16)10-13-4-2-5-14(17)15(13)18/h2,4-5H,3,6-12H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane?
(5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane has a molecular weight of 344.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(2,3-difluorophenyl)methyl]-2-methylsulfonyl-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 95729364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).