9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C14H22N4O4S — CID 97471446

IUPAC9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCS(=O)(=O)N1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2
InChIInChI=1S/C14H22N4O4S/c1-23(20,21)18-7-3-14(4-8-18)12-16(13(19)11-22-14)9-10-17-6-2-5-15-17/h2,5-6H,3-4,7-12H2,1H3
InChIKeyGYYTVLILYPVGJL-UHFFFAOYSA-N
MW342.42 g/mol
LogP-0.46
Rot. Bonds4

About 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97471446) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97471446
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCS(=O)(=O)N1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2
InChIInChI=1S/C14H22N4O4S/c1-23(20,21)18-7-3-14(4-8-18)12-16(13(19)11-22-14)9-10-17-6-2-5-15-17/h2,5-6H,3-4,7-12H2,1H3
InChIKeyGYYTVLILYPVGJL-UHFFFAOYSA-N
XLogP-0.46
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97471446) is 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CS(=O)(=O)N1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2.
What is the InChIKey of 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is GYYTVLILYPVGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-23(20,21)18-7-3-14(4-8-18)12-16(13(19)11-22-14)9-10-17-6-2-5-15-17/h2,5-6H,3-4,7-12H2,1H3.
What are the key properties of 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 342.42 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfonyl-4-(2-pyrazol-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97471446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).