3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C16H21N3O4S — CID 42109557

IUPAC3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCN(S(C)(=O)=O)CC3)C2=O)cc1
InChIInChI=1S/C16H21N3O4S/c1-12-3-5-13(6-4-12)11-19-14(20)16(17-15(19)21)7-9-18(10-8-16)24(2,22)23/h3-6H,7-11H2,1-2H3,(H,17,21)
InChIKeyOOFMEHNGBQSEQF-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.84
Rot. Bonds3

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

3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 42109557) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID42109557
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC3(CCN(S(C)(=O)=O)CC3)C2=O)cc1
InChIInChI=1S/C16H21N3O4S/c1-12-3-5-13(6-4-12)11-19-14(20)16(17-15(19)21)7-9-18(10-8-16)24(2,22)23/h3-6H,7-11H2,1-2H3,(H,17,21)
InChIKeyOOFMEHNGBQSEQF-UHFFFAOYSA-N
XLogP0.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
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 3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 42109557) is 3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(CN2C(=O)NC3(CCN(S(C)(=O)=O)CC3)C2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is OOFMEHNGBQSEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-12-3-5-13(6-4-12)11-19-14(20)16(17-15(19)21)7-9-18(10-8-16)24(2,22)23/h3-6H,7-11H2,1-2H3,(H,17,21).
What are the key properties of 3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 351.43 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-8-methylsulfonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 42109557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).