2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

C20H23N5O5S — CID 24686845

IUPAC2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1
InChIInChI=1S/C20H23N5O5S/c21-13-15-5-1-2-6-16(15)31(29,30)24-11-9-23(10-12-24)17(26)14-25-18(27)20(22-19(25)28)7-3-4-8-20/h1-2,5-6H,3-4,7-12,14H2,(H,22,28)
InChIKeyKLYCKSFNKLWNLI-UHFFFAOYSA-N
MW445.50 g/mol
LogP0.26
Rot. Bonds4

About 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24686845) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID24686845
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1
InChIInChI=1S/C20H23N5O5S/c21-13-15-5-1-2-6-16(15)31(29,30)24-11-9-23(10-12-24)17(26)14-25-18(27)20(22-19(25)28)7-3-4-8-20/h1-2,5-6H,3-4,7-12,14H2,(H,22,28)
InChIKeyKLYCKSFNKLWNLI-UHFFFAOYSA-N
XLogP0.26
TPSA130.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 24686845) is 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1.
What is the InChIKey of 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is KLYCKSFNKLWNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c21-13-15-5-1-2-6-16(15)31(29,30)24-11-9-23(10-12-24)17(26)14-25-18(27)20(22-19(25)28)7-3-4-8-20/h1-2,5-6H,3-4,7-12,14H2,(H,22,28).
What are the key properties of 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 445.50 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24686845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).