8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H24N2O4S — CID 72858655

IUPAC8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCC3(CC2)CNC(C(=O)O)C3)c1
InChIInChI=1S/C17H24N2O4S/c1-13-3-2-4-14(9-13)11-24(22,23)19-7-5-17(6-8-19)10-15(16(20)21)18-12-17/h2-4,9,15,18H,5-8,10-12H2,1H3,(H,20,21)
InChIKeyULXWWFHNJYBZIX-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.35
Rot. Bonds4

About 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72858655) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72858655
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cccc(CS(=O)(=O)N2CCC3(CC2)CNC(C(=O)O)C3)c1
InChIInChI=1S/C17H24N2O4S/c1-13-3-2-4-14(9-13)11-24(22,23)19-7-5-17(6-8-19)10-15(16(20)21)18-12-17/h2-4,9,15,18H,5-8,10-12H2,1H3,(H,20,21)
InChIKeyULXWWFHNJYBZIX-UHFFFAOYSA-N
XLogP1.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72858655) is 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1cccc(CS(=O)(=O)N2CCC3(CC2)CNC(C(=O)O)C3)c1.
What is the InChIKey of 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ULXWWFHNJYBZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13-3-2-4-14(9-13)11-24(22,23)19-7-5-17(6-8-19)10-15(16(20)21)18-12-17/h2-4,9,15,18H,5-8,10-12H2,1H3,(H,20,21).
What are the key properties of 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methylphenyl)methylsulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72858655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).