3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

C21H28N4O5S — CID 2508278

IUPAC3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H28N4O5S/c26-18(16-25-19(27)21(22-20(25)28)10-6-1-2-7-11-21)23-12-14-24(15-13-23)31(29,30)17-8-4-3-5-9-17/h3-5,8-9H,1-2,6-7,10-16H2,(H,22,28)
InChIKeyPWHCFZNILYNIPP-UHFFFAOYSA-N
MW448.55 g/mol
LogP1.16
Rot. Bonds4

About 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione

3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (PubChem CID 2508278) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
PubChem CID2508278
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H28N4O5S/c26-18(16-25-19(27)21(22-20(25)28)10-6-1-2-7-11-21)23-12-14-24(15-13-23)31(29,30)17-8-4-3-5-9-17/h3-5,8-9H,1-2,6-7,10-16H2,(H,22,28)
InChIKeyPWHCFZNILYNIPP-UHFFFAOYSA-N
XLogP1.16
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The IUPAC name of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione (CID 2508278) is 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione.
What is the SMILES notation for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The canonical SMILES for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is O=C(CN1C(=O)NC2(CCCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
The InChIKey is PWHCFZNILYNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c26-18(16-25-19(27)21(22-20(25)28)10-6-1-2-7-11-21)23-12-14-24(15-13-23)31(29,30)17-8-4-3-5-9-17/h3-5,8-9H,1-2,6-7,10-16H2,(H,22,28).
What are the key properties of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione?
3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione has a molecular weight of 448.55 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione is sourced from PubChem (CID 2508278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).