3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H26N4O5S — CID 2529951

IUPAC3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H26N4O5S/c25-17(15-24-18(26)20(21-19(24)27)9-5-2-6-10-20)22-11-13-23(14-12-22)30(28,29)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,27)
InChIKeyPHNGKUNIIKIALH-UHFFFAOYSA-N
MW434.52 g/mol
LogP0.77
Rot. Bonds4

About 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2529951) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID2529951
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H26N4O5S/c25-17(15-24-18(26)20(21-19(24)27)9-5-2-6-10-20)22-11-13-23(14-12-22)30(28,29)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,27)
InChIKeyPHNGKUNIIKIALH-UHFFFAOYSA-N
XLogP0.77
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.77
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[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2529951) is 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C(CN1C(=O)NC2(CCCCC2)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[4.5]decane-2,4-dione?
The InChIKey is PHNGKUNIIKIALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c25-17(15-24-18(26)20(21-19(24)27)9-5-2-6-10-20)22-11-13-23(14-12-22)30(28,29)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,27).
What are the key properties of 3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 434.52 g/mol, XLogP of 0.77, 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[4.5]decane-2,4-dione is sourced from PubChem (CID 2529951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).