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

C23H27N3O6S2 — CID 146405663

IUPAC1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)N(Cc3ccc(S(C)(=O)=O)cc3)C3(CCNCC3)C2=O)cc1
InChIInChI=1S/C23H27N3O6S2/c1-33(29,30)19-7-3-17(4-8-19)15-25-21(27)23(11-13-24-14-12-23)26(22(25)28)16-18-5-9-20(10-6-18)34(2,31)32/h3-10,24H,11-16H2,1-2H3
InChIKeyLITGOOGUZLCKLN-UHFFFAOYSA-N
MW505.62 g/mol
LogP1.58
Rot. Bonds6

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

1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 146405663) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID146405663
Molecular FormulaC23H27N3O6S2
Molecular Weight505.62 g/mol
Exact Mass505.13
IUPAC Name1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)N(Cc3ccc(S(C)(=O)=O)cc3)C3(CCNCC3)C2=O)cc1
InChIInChI=1S/C23H27N3O6S2/c1-33(29,30)19-7-3-17(4-8-19)15-25-21(27)23(11-13-24-14-12-23)26(22(25)28)16-18-5-9-20(10-6-18)34(2,31)32/h3-10,24H,11-16H2,1-2H3
InChIKeyLITGOOGUZLCKLN-UHFFFAOYSA-N
XLogP1.58
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

US10285989, Example 5
CID 145996097
3-[(4-Methylsulfanylphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622723
3-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 4968846
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 155516517
US9815796, Example 331
CID 139268257
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8005883
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 16258731
5-Methyl-3-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-phenylimidazolidine-2,4-dione
CID 24982341
(S)-N-benzyl-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 663027
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 25163286
8-[(3-Fluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
CID 44537927
8-[(3,4-Difluorophenyl)methyl]-3'-[(4-methylsulfonylphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
CID 44537928

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 146405663) is 1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CS(=O)(=O)c1ccc(CN2C(=O)N(Cc3ccc(S(C)(=O)=O)cc3)C3(CCNCC3)C2=O)cc1.
What is the InChIKey of 1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is LITGOOGUZLCKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-33(29,30)19-7-3-17(4-8-19)15-25-21(27)23(11-13-24-14-12-23)26(22(25)28)16-18-5-9-20(10-6-18)34(2,31)32/h3-10,24H,11-16H2,1-2H3.
What are the key properties of 1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 505.62 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 146405663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).