8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C17H21FN2O5S — CID 72840255

IUPAC8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1ccc(F)c(S(=O)(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)c1
InChIInChI=1S/C17H21FN2O5S/c1-11-3-4-13(18)14(9-11)26(24,25)20-7-5-17(6-8-20)12(16(22)23)10-15(21)19(17)2/h3-4,9,12H,5-8,10H2,1-2H3,(H,22,23)
InChIKeyCULKSMKWAJWTLV-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.22
Rot. Bonds3

About 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 72840255) has the molecular formula C17H21FN2O5S and a molecular weight of 384.43 g/mol. Its IUPAC name is 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID72840255
Molecular FormulaC17H21FN2O5S
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1ccc(F)c(S(=O)(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)c1
InChIInChI=1S/C17H21FN2O5S/c1-11-3-4-13(18)14(9-11)26(24,25)20-7-5-17(6-8-20)12(16(22)23)10-15(21)19(17)2/h3-4,9,12H,5-8,10H2,1-2H3,(H,22,23)
InChIKeyCULKSMKWAJWTLV-UHFFFAOYSA-N
XLogP1.22
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 72840255) is 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1ccc(F)c(S(=O)(=O)N2CCC3(CC2)C(C(=O)O)CC(=O)N3C)c1.
What is the InChIKey of 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is CULKSMKWAJWTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O5S/c1-11-3-4-13(18)14(9-11)26(24,25)20-7-5-17(6-8-20)12(16(22)23)10-15(21)19(17)2/h3-4,9,12H,5-8,10H2,1-2H3,(H,22,23).
What are the key properties of 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-5-methylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 72840255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).