3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H30N4O4S — CID 46567158

IUPAC3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCCC(C)C12NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3)CC1)C2=O
InChIInChI=1S/C21H30N4O4S/c1-16-7-6-8-17(2)21(16)19(26)25(20(27)22-21)15-23-11-13-24(14-12-23)30(28,29)18-9-4-3-5-10-18/h3-5,9-10,16-17H,6-8,11-15H2,1-2H3,(H,22,27)
InChIKeyBXDVSNBXEQLJMY-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.70
Rot. Bonds4

About 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 46567158) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID46567158
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCC1CCCC(C)C12NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3)CC1)C2=O
InChIInChI=1S/C21H30N4O4S/c1-16-7-6-8-17(2)21(16)19(26)25(20(27)22-21)15-23-11-13-24(14-12-23)30(28,29)18-9-4-3-5-10-18/h3-5,9-10,16-17H,6-8,11-15H2,1-2H3,(H,22,27)
InChIKeyBXDVSNBXEQLJMY-UHFFFAOYSA-N
XLogP1.70
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.70
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'-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55351934
8-methyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2120863
(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 31392589
(5S,6S)-3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31325430
(5S,6R)-6-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31317083
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9243588
(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26008941
6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441020
(5R)-3-[[4-(2-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 31325239
1-[[(6R,10R)-6,10-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-N-(6-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 51960862
3'-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55351936
(5R)-5-cyclopropyl-3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 31325392

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 46567158) is 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is CC1CCCC(C)C12NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3)CC1)C2=O.
What is the InChIKey of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is BXDVSNBXEQLJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-16-7-6-8-17(2)21(16)19(26)25(20(27)22-21)15-23-11-13-24(14-12-23)30(28,29)18-9-4-3-5-10-18/h3-5,9-10,16-17H,6-8,11-15H2,1-2H3,(H,22,27).
What are the key properties of 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 434.56 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 46567158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).