(2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

C16H21FN2O3S2 — CID 10451933

IUPAC(2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC[C@@H]1SC2(CCN(C)CC2)N(S(=O)(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H21FN2O3S2/c1-3-14-15(20)19(16(23-14)8-10-18(2)11-9-16)24(21,22)13-6-4-12(17)5-7-13/h4-7,14H,3,8-11H2,1-2H3/t14-/m0/s1
InChIKeyPBDVBTFLTGTHET-AWEZNQCLSA-N
MW372.49 g/mol
LogP2.29
Rot. Bonds3

About (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

(2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 10451933) has the molecular formula C16H21FN2O3S2 and a molecular weight of 372.49 g/mol. Its IUPAC name is (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID10451933
Molecular FormulaC16H21FN2O3S2
Molecular Weight372.49 g/mol
Exact Mass372.10
IUPAC Name(2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC[C@@H]1SC2(CCN(C)CC2)N(S(=O)(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C16H21FN2O3S2/c1-3-14-15(20)19(16(23-14)8-10-18(2)11-9-16)24(21,22)13-6-4-12(17)5-7-13/h4-7,14H,3,8-11H2,1-2H3/t14-/m0/s1
InChIKeyPBDVBTFLTGTHET-AWEZNQCLSA-N
XLogP2.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 10451933) is (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one is CC[C@@H]1SC2(CCN(C)CC2)N(S(=O)(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is PBDVBTFLTGTHET-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21FN2O3S2/c1-3-14-15(20)19(16(23-14)8-10-18(2)11-9-16)24(21,22)13-6-4-12(17)5-7-13/h4-7,14H,3,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
(2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 372.49 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4-(4-fluorophenyl)sulfonyl-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 10451933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).