2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone

C23H32N2O3S — CID 86951830

IUPAC2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C23H32N2O3S/c26-22(24-15-7-14-23(19-24)12-5-2-6-13-23)21-10-16-25(17-11-21)29(27,28)18-20-8-3-1-4-9-20/h1-5,8-9,21H,6-7,10-19H2
InChIKeyUSYMSSXRGJHIPG-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.58
Rot. Bonds4

About 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone

2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone (PubChem CID 86951830) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone
PubChem CID86951830
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCCC2(CC=CCC2)C1
InChIInChI=1S/C23H32N2O3S/c26-22(24-15-7-14-23(19-24)12-5-2-6-13-23)21-10-16-25(17-11-21)29(27,28)18-20-8-3-1-4-9-20/h1-5,8-9,21H,6-7,10-19H2
InChIKeyUSYMSSXRGJHIPG-UHFFFAOYSA-N
XLogP3.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.58
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

2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 92673835
[(6S)-8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl]-(4-hydroxycyclohexyl)methanone
CID 98287421
(1-benzylsulfonylpiperidin-4-yl)-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
CID 55906975
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
1-benzylsulfonyl-N-methyl-N-phenylpiperidine-4-carboxamide
CID 28633931
(1-benzylsulfonylpiperidin-4-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 55686553
[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94015684
2-(1-benzylsulfonylpiperidin-4-yl)acetic acid
CID 78980334
[1-[(4-bromophenyl)methylsulfonyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92673806
1-benzylsulfonyl-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylpiperidine-4-carboxamide
CID 95875536

Frequently Asked Questions

What is the IUPAC name of 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone (CID 86951830) is 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone is O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N1CCCC2(CC=CCC2)C1.
What is the InChIKey of 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone?
The InChIKey is USYMSSXRGJHIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c26-22(24-15-7-14-23(19-24)12-5-2-6-13-23)21-10-16-25(17-11-21)29(27,28)18-20-8-3-1-4-9-20/h1-5,8-9,21H,6-7,10-19H2.
What are the key properties of 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone?
2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone has a molecular weight of 416.59 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaspiro[5.5]undec-9-en-2-yl-(1-benzylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 86951830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).