8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C9H14ClN3O4S — CID 107651136

IUPAC8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)CCCl)CC2)N1
InChIInChI=1S/C9H14ClN3O4S/c10-3-6-18(16,17)13-4-1-9(2-5-13)7(14)11-8(15)12-9/h1-6H2,(H2,11,12,14,15)
InChIKeyNRWMHPBEFJBKNU-UHFFFAOYSA-N
MW295.75 g/mol
LogP-0.77
Rot. Bonds3

About 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 107651136) has the molecular formula C9H14ClN3O4S and a molecular weight of 295.75 g/mol. Its IUPAC name is 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID107651136
Molecular FormulaC9H14ClN3O4S
Molecular Weight295.75 g/mol
Exact Mass295.04
IUPAC Name8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC(=O)C2(CCN(S(=O)(=O)CCCl)CC2)N1
InChIInChI=1S/C9H14ClN3O4S/c10-3-6-18(16,17)13-4-1-9(2-5-13)7(14)11-8(15)12-9/h1-6H2,(H2,11,12,14,15)
InChIKeyNRWMHPBEFJBKNU-UHFFFAOYSA-N
XLogP-0.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 107651136) is 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC(=O)C2(CCN(S(=O)(=O)CCCl)CC2)N1.
What is the InChIKey of 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is NRWMHPBEFJBKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O4S/c10-3-6-18(16,17)13-4-1-9(2-5-13)7(14)11-8(15)12-9/h1-6H2,(H2,11,12,14,15).
What are the key properties of 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 295.75 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethylsulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 107651136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).