8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

C16H21FN2O5S2 — CID 91920554

IUPAC8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)C12CCN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C16H21FN2O5S2/c1-24-11-10-19-15(20)12-25(21)16(19)6-8-18(9-7-16)26(22,23)14-4-2-13(17)3-5-14/h2-5H,6-12H2,1H3
InChIKeyRGTNDCIQSVRGMN-UHFFFAOYSA-N
MW404.49 g/mol
LogP0.54
Rot. Bonds5

About 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91920554) has the molecular formula C16H21FN2O5S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91920554
Molecular FormulaC16H21FN2O5S2
Molecular Weight404.49 g/mol
Exact Mass404.09
IUPAC Name8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)C12CCN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C16H21FN2O5S2/c1-24-11-10-19-15(20)12-25(21)16(19)6-8-18(9-7-16)26(22,23)14-4-2-13(17)3-5-14/h2-5H,6-12H2,1H3
InChIKeyRGTNDCIQSVRGMN-UHFFFAOYSA-N
XLogP0.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Ethoxy-1-(4-((4-fluorophenyl)sulfonyl)piperidin-1-yl)ethanone
CID 73168108
8-[(4-Fluorophenyl)sulfonyl]-4-methyl-1lambda-thia-4,8-diazaspiro[4.5]decane-1,3-dione
CID 91920529
3-(Benzenesulfonyl)-1-[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 45555868
4-(Cyclopropylmethyl)-8-(phenylsulfonyl)-1lambda~4~-thia-4,8-diazaspiro[4.5]decane-1,3-dione
CID 91909779
4-(2-Methoxyethyl)-8-(phenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one 1-oxide
CID 91920553
N-[(3S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 164639778
(2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 10451933
2,2,2-Trifluoro-1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-1-yl]ethanone
CID 18539211
3-[2-[4-(2-Fluorophenyl)sulfonylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 21297219
2-Ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 22139642
4-(4-Fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 87887768
(2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-1-methyl-1-thionia-4,8-diazaspiro[4.5]decan-3-one
CID 177732048

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91920554) is 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is COCCN1C(=O)CS(=O)C12CCN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is RGTNDCIQSVRGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5S2/c1-24-11-10-19-15(20)12-25(21)16(19)6-8-18(9-7-16)26(22,23)14-4-2-13(17)3-5-14/h2-5H,6-12H2,1H3.
What are the key properties of 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 404.49 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)sulfonyl-4-(2-methoxyethyl)-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91920554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).