9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

C16H28N2O3S — CID 72890711

IUPAC9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(S(=O)(=O)C(C)CC)CC2
InChIInChI=1S/C16H28N2O3S/c1-4-10-17-13-16(7-6-15(17)19)8-11-18(12-9-16)22(20,21)14(3)5-2/h4,14H,1,5-13H2,2-3H3
InChIKeyUCJXGSOPKQOONU-UHFFFAOYSA-N
MW328.48 g/mol
LogP2.01
Rot. Bonds5

About 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one

9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72890711) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72890711
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCN1CC2(CCC1=O)CCN(S(=O)(=O)C(C)CC)CC2
InChIInChI=1S/C16H28N2O3S/c1-4-10-17-13-16(7-6-15(17)19)8-11-18(12-9-16)22(20,21)14(3)5-2/h4,14H,1,5-13H2,2-3H3
InChIKeyUCJXGSOPKQOONU-UHFFFAOYSA-N
XLogP2.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-3-oxo-2-prop-2-enyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97121210
9-(3-methylsulfanylbutyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72939168
9-[(2S)-3-[ethyl(methyl)amino]-2-methylpropanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97112399
9-[(3R)-4-amino-3-hydroxybutanoyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97113768
2-(2-hydroxypropyl)-9-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72848200
2-(3-oxo-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-9-yl)-N-(1-phenylethyl)acetamide
CID 70734421
9-(5-acetylthiophene-3-carbonyl)-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72918054
2-benzyl-9-ethylsulfonyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72929649
9-[[(6R)-2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl]methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97135756
9-[3-(4-fluorophenoxy)propyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70771163
9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70753366
9-(benzenesulfonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72915450

Frequently Asked Questions

What is the IUPAC name of 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one (CID 72890711) is 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is C=CCN1CC2(CCC1=O)CCN(S(=O)(=O)C(C)CC)CC2.
What is the InChIKey of 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is UCJXGSOPKQOONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-4-10-17-13-16(7-6-15(17)19)8-11-18(12-9-16)22(20,21)14(3)5-2/h4,14H,1,5-13H2,2-3H3.
What are the key properties of 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one?
9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 328.48 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-ylsulfonyl-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72890711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).