7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C9H15N3O4S — CID 78996085

IUPAC7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)S(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C9H15N3O4S/c1-6(2)17(15,16)12-4-3-9(5-12)7(13)10-8(14)11-9/h6H,3-5H2,1-2H3,(H2,10,11,13,14)
InChIKeyOCLAXCFEKOKESE-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.99
Rot. Bonds2

About 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 78996085) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID78996085
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)S(=O)(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C9H15N3O4S/c1-6(2)17(15,16)12-4-3-9(5-12)7(13)10-8(14)11-9/h6H,3-5H2,1-2H3,(H2,10,11,13,14)
InChIKeyOCLAXCFEKOKESE-UHFFFAOYSA-N
XLogP-0.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 78996085) is 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CC(C)S(=O)(=O)N1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is OCLAXCFEKOKESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-6(2)17(15,16)12-4-3-9(5-12)7(13)10-8(14)11-9/h6H,3-5H2,1-2H3,(H2,10,11,13,14).
What are the key properties of 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 261.30 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-ylsulfonyl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 78996085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).