3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C22H32N4O4S — CID 26941258

IUPAC3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCCCCC4)C3=O)CC2)c1
InChIInChI=1S/C22H32N4O4S/c1-17-7-8-18(2)19(15-17)31(29,30)25-13-11-24(12-14-25)16-26-20(27)22(23-21(26)28)9-5-3-4-6-10-22/h7-8,15H,3-6,9-14,16H2,1-2H3,(H,23,28)
InChIKeyBFFBVSCMPQPHSL-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.21
Rot. Bonds4

About 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 26941258) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID26941258
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCCCCC4)C3=O)CC2)c1
InChIInChI=1S/C22H32N4O4S/c1-17-7-8-18(2)19(15-17)31(29,30)25-13-11-24(12-14-25)16-26-20(27)22(23-21(26)28)9-5-3-4-6-10-22/h7-8,15H,3-6,9-14,16H2,1-2H3,(H,23,28)
InChIKeyBFFBVSCMPQPHSL-UHFFFAOYSA-N
XLogP2.21
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.21
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

(5S)-5-cyclopropyl-3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 9235504
3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24605316
3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2549443
8-methyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2120863
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 16544865
3-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51880398
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133819
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
8-tert-butyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18125988

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 26941258) is 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is Cc1ccc(C)c(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCCCCC4)C3=O)CC2)c1.
What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is BFFBVSCMPQPHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-17-7-8-18(2)19(15-17)31(29,30)25-13-11-24(12-14-25)16-26-20(27)22(23-21(26)28)9-5-3-4-6-10-22/h7-8,15H,3-6,9-14,16H2,1-2H3,(H,23,28).
What are the key properties of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 448.59 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 26941258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).