8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C14H17N3O4S — CID 34095448

IUPAC8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N1
InChIInChI=1S/C14H17N3O4S/c18-12-14(16-13(19)15-12)6-8-17(9-7-14)22(20,21)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,15,16,18,19)
InChIKeyDUOGCBCUNZSKRR-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.19
Rot. Bonds3

About 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 34095448) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID34095448
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N1
InChIInChI=1S/C14H17N3O4S/c18-12-14(16-13(19)15-12)6-8-17(9-7-14)22(20,21)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,15,16,18,19)
InChIKeyDUOGCBCUNZSKRR-UHFFFAOYSA-N
XLogP0.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.19
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 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 34095448) is 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N1.
What is the InChIKey of 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is DUOGCBCUNZSKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c18-12-14(16-13(19)15-12)6-8-17(9-7-14)22(20,21)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,15,16,18,19).
What are the key properties of 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 323.37 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 34095448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).