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

C20H27N3O4S — CID 9244980

IUPAC2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H27N3O4S/c24-18-14-20(8-4-5-9-20)19(25)23(18)16-21-10-12-22(13-11-21)28(26,27)15-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2
InChIKeyVKYCVRAEEWWEAT-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.41
Rot. Bonds5

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

2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 9244980) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID9244980
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H27N3O4S/c24-18-14-20(8-4-5-9-20)19(25)23(18)16-21-10-12-22(13-11-21)28(26,27)15-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2
InChIKeyVKYCVRAEEWWEAT-UHFFFAOYSA-N
XLogP1.41
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.41
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-(benzenesulfonyl)piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9243588
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9244826
2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 9279439
N-benzyl-N-[2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)ethyl]methanesulfonamide
CID 132972173
3-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 42911362
2-(4-benzylsulfonylpiperazin-1-yl)ethanamine
CID 43252222
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
1-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-3-phenylpyrrolidine-2,5-dione;hydrochloride
CID 70675866
2-benzyl-2,9-diazaspiro[4.5]decane-1,3-dione;hydrochloride
CID 118741619
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486
1-benzylsulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 26527715
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 9244980) is 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is VKYCVRAEEWWEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c24-18-14-20(8-4-5-9-20)19(25)23(18)16-21-10-12-22(13-11-21)28(26,27)15-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2.
What are the key properties of 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 405.52 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 9244980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).