3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione

C29H39N5O5S — CID 66816590

IUPAC3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione
SMILESCCCCC1CCC(C2=NC3(CCN(S(=O)(=O)/C=C/c4ccc(N5C(=O)CNC5=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C29H39N5O5S/c1-3-4-5-21-6-8-23(9-7-21)26-31-27(36)29(32-26)13-15-33(16-14-29)40(38,39)17-12-22-10-11-24(18-20(22)2)34-25(35)19-30-28(34)37/h10-12,17-18,21,23H,3-9,13-16,19H2,1-2H3,(H,30,37)(H,31,32,36)/b17-12+
InChIKeyCNDBSWSSUDSLOC-SFQUDFHCSA-N
MW569.73 g/mol
LogP3.71
Rot. Bonds8

About 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione

3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione (PubChem CID 66816590) has the molecular formula C29H39N5O5S and a molecular weight of 569.73 g/mol. Its IUPAC name is 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione
PubChem CID66816590
Molecular FormulaC29H39N5O5S
Molecular Weight569.73 g/mol
Exact Mass569.27
IUPAC Name3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione
SMILESCCCCC1CCC(C2=NC3(CCN(S(=O)(=O)/C=C/c4ccc(N5C(=O)CNC5=O)cc4C)CC3)C(=O)N2)CC1
InChIInChI=1S/C29H39N5O5S/c1-3-4-5-21-6-8-23(9-7-21)26-31-27(36)29(32-26)13-15-33(16-14-29)40(38,39)17-12-22-10-11-24(18-20(22)2)34-25(35)19-30-28(34)37/h10-12,17-18,21,23H,3-9,13-16,19H2,1-2H3,(H,30,37)(H,31,32,36)/b17-12+
InChIKeyCNDBSWSSUDSLOC-SFQUDFHCSA-N
XLogP3.71
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione (CID 66816590) is 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione is CCCCC1CCC(C2=NC3(CCN(S(=O)(=O)/C=C/c4ccc(N5C(=O)CNC5=O)cc4C)CC3)C(=O)N2)CC1.
What is the InChIKey of 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione?
The InChIKey is CNDBSWSSUDSLOC-SFQUDFHCSA-N. The full InChI is InChI=1S/C29H39N5O5S/c1-3-4-5-21-6-8-23(9-7-21)26-31-27(36)29(32-26)13-15-33(16-14-29)40(38,39)17-12-22-10-11-24(18-20(22)2)34-25(35)19-30-28(34)37/h10-12,17-18,21,23H,3-9,13-16,19H2,1-2H3,(H,30,37)(H,31,32,36)/b17-12+.
What are the key properties of 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione?
3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione has a molecular weight of 569.73 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[[2-(4-butylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 66816590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).