2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

C17H26N4O4S — CID 97122972

IUPAC2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(S(=O)(=O)c3cn[nH]c3)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C17H26N4O4S/c22-16-3-4-17(13-20(16)12-14-2-1-9-25-14)5-7-21(8-6-17)26(23,24)15-10-18-19-11-15/h10-11,14H,1-9,12-13H2,(H,18,19)/t14-/m0/s1
InChIKeyXPZBDJXTEVFHJL-AWEZNQCLSA-N
MW382.49 g/mol
LogP0.98
Rot. Bonds4

About 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97122972) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97122972
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(S(=O)(=O)c3cn[nH]c3)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C17H26N4O4S/c22-16-3-4-17(13-20(16)12-14-2-1-9-25-14)5-7-21(8-6-17)26(23,24)15-10-18-19-11-15/h10-11,14H,1-9,12-13H2,(H,18,19)/t14-/m0/s1
InChIKeyXPZBDJXTEVFHJL-AWEZNQCLSA-N
XLogP0.98
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137035
9-(3-methylpyrazin-2-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139206
9-(5-fluoropyrimidin-2-yl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97114635
9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97195441
9-(5-methylpyridine-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97121852
9-(4-methyl-1H-pyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139222
2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97137788
9-(2-ethylpyrimidine-5-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137793
9-(6-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72848631
9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97128034
9-(5-chloropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911101
9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72885637

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 97122972) is 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(S(=O)(=O)c3cn[nH]c3)CC2)CN1C[C@@H]1CCCO1.
What is the InChIKey of 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is XPZBDJXTEVFHJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O4S/c22-16-3-4-17(13-20(16)12-14-2-1-9-25-14)5-7-21(8-6-17)26(23,24)15-10-18-19-11-15/h10-11,14H,1-9,12-13H2,(H,18,19)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.49 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97122972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).