2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

C19H25N3O4S — CID 9243588

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H25N3O4S/c23-17-14-19(8-4-5-9-19)18(24)22(17)15-20-10-12-21(13-11-20)27(25,26)16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2
InChIKeyCMLKQHSAJKDLKA-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.27
Rot. Bonds4

About 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 9243588) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID9243588
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H25N3O4S/c23-17-14-19(8-4-5-9-19)18(24)22(17)15-20-10-12-21(13-11-20)27(25,26)16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2
InChIKeyCMLKQHSAJKDLKA-UHFFFAOYSA-N
XLogP1.27
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9244980
3'-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55351934
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 9279439
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46567158
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)acetamide
CID 17392528
4-ethyl-1-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-4-methylpiperidine-2,6-dione
CID 9234930
3'-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55351936
1-ethyl-4-(4-phenylphenyl)sulfonylpiperazine
CID 110757634
(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 31392589
(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26008941
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 9243588) is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is CMLKQHSAJKDLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c23-17-14-19(8-4-5-9-19)18(24)22(17)15-20-10-12-21(13-11-20)27(25,26)16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 391.49 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 9243588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).