3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C20H28N4O4S — CID 110084326

IUPAC3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1CCC2(CC1)NC(=O)N(C1CCCN(S(=O)(=O)c3ccccc3)C1)C2=O
InChIInChI=1S/C20H28N4O4S/c1-2-22-13-10-20(11-14-22)18(25)24(19(26)21-20)16-7-6-12-23(15-16)29(27,28)17-8-4-3-5-9-17/h3-5,8-9,16H,2,6-7,10-15H2,1H3,(H,21,26)
InChIKeyBOXMINUPAXKMLV-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.25
Rot. Bonds4

About 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110084326) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID110084326
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1CCC2(CC1)NC(=O)N(C1CCCN(S(=O)(=O)c3ccccc3)C1)C2=O
InChIInChI=1S/C20H28N4O4S/c1-2-22-13-10-20(11-14-22)18(25)24(19(26)21-20)16-7-6-12-23(15-16)29(27,28)17-8-4-3-5-9-17/h3-5,8-9,16H,2,6-7,10-15H2,1H3,(H,21,26)
InChIKeyBOXMINUPAXKMLV-UHFFFAOYSA-N
XLogP1.25
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-1-ethylpiperidin-3-yl]-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620696
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
8-benzyl-3-piperidin-4-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 167995797
1-(benzenesulfonyl)-3-(chloromethyl)piperidine
CID 63397663
(3S)-1-(benzenesulfonyl)-3-propan-2-ylpiperidine
CID 58394752
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
8-benzoyl-3-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 92620621
1-(benzenesulfonyl)piperidine-3-carbaldehyde
CID 63845737
3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 138999963
2-[1-(benzenesulfonyl)piperidin-3-yl]-N-piperidin-1-ylacetamide
CID 24962602
2-(1-ethylpiperidin-3-yl)isoindole-1,3-dione
CID 21405570

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110084326) is 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1CCC2(CC1)NC(=O)N(C1CCCN(S(=O)(=O)c3ccccc3)C1)C2=O.
What is the InChIKey of 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BOXMINUPAXKMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-2-22-13-10-20(11-14-22)18(25)24(19(26)21-20)16-7-6-12-23(15-16)29(27,28)17-8-4-3-5-9-17/h3-5,8-9,16H,2,6-7,10-15H2,1H3,(H,21,26).
What are the key properties of 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 420.54 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)piperidin-3-yl]-8-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110084326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).