8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C21H28N4O5S — CID 56581640

IUPAC8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC4(CC3)NC(=O)NC4=O)CC2)c(C)c1
InChIInChI=1S/C21H28N4O5S/c1-14-3-4-17(15(2)13-14)31(29,30)25-11-9-24(10-12-25)18(26)16-5-7-21(8-6-16)19(27)22-20(28)23-21/h3-4,13,16H,5-12H2,1-2H3,(H2,22,23,27,28)
InChIKeySRHZGSHYRZUVPG-UHFFFAOYSA-N
MW448.55 g/mol
LogP0.90
Rot. Bonds3

About 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 56581640) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID56581640
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC4(CC3)NC(=O)NC4=O)CC2)c(C)c1
InChIInChI=1S/C21H28N4O5S/c1-14-3-4-17(15(2)13-14)31(29,30)25-11-9-24(10-12-25)18(26)16-5-7-21(8-6-16)19(27)22-20(28)23-21/h3-4,13,16H,5-12H2,1-2H3,(H2,22,23,27,28)
InChIKeySRHZGSHYRZUVPG-UHFFFAOYSA-N
XLogP0.90
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-diazepan-1-yl-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119415387
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617014
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119410392
N-cyclopropyl-2-[4-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]acetamide
CID 55389831
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(1-propylpiperidin-2-yl)methanone
CID 55986425
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119032176
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38992038

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 56581640) is 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCC4(CC3)NC(=O)NC4=O)CC2)c(C)c1.
What is the InChIKey of 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is SRHZGSHYRZUVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-14-3-4-17(15(2)13-14)31(29,30)25-11-9-24(10-12-25)18(26)16-5-7-21(8-6-16)19(27)22-20(28)23-21/h3-4,13,16H,5-12H2,1-2H3,(H2,22,23,27,28).
What are the key properties of 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 448.55 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 56581640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).