8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C16H21FN2O4S — CID 86283285

IUPAC8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CC2(CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1C(=O)O
InChIInChI=1S/C16H21FN2O4S/c1-18-11-16(10-14(18)15(20)21)5-7-19(8-6-16)24(22,23)13-4-2-3-12(17)9-13/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,21)
InChIKeyDJNWGUMCMUZGAH-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.39
Rot. Bonds3

About 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 86283285) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID86283285
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CC2(CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1C(=O)O
InChIInChI=1S/C16H21FN2O4S/c1-18-11-16(10-14(18)15(20)21)5-7-19(8-6-16)24(22,23)13-4-2-3-12(17)9-13/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,21)
InChIKeyDJNWGUMCMUZGAH-UHFFFAOYSA-N
XLogP1.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 86283285) is 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CN1CC2(CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1C(=O)O.
What is the InChIKey of 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is DJNWGUMCMUZGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-18-11-16(10-14(18)15(20)21)5-7-19(8-6-16)24(22,23)13-4-2-3-12(17)9-13/h2-4,9,14H,5-8,10-11H2,1H3,(H,20,21).
What are the key properties of 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 86283285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).