1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

C29H28F9N5O4S — CID 123917604

IUPAC1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H28F9N5O4S/c1-16-13-20(42(3)24(39)45)14-17(2)21(16)7-12-48(46,47)43-10-8-25(9-11-43)23(44)40-22(41-25)18-5-4-6-19(15-18)26(30,31)27(32,33)28(34,35)29(36,37)38/h4-7,12-15H,8-11H2,1-3H3,(H2,39,45)(H,40,41,44)
InChIKeyHBCYWIOOHOYCFH-UHFFFAOYSA-N
MW713.62 g/mol
LogP5.45
Rot. Bonds8

About 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea

1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (PubChem CID 123917604) has the molecular formula C29H28F9N5O4S and a molecular weight of 713.62 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
PubChem CID123917604
Molecular FormulaC29H28F9N5O4S
Molecular Weight713.62 g/mol
Exact Mass713.17
IUPAC Name1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea
SMILESCc1cc(N(C)C(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)NC2=O
InChIInChI=1S/C29H28F9N5O4S/c1-16-13-20(42(3)24(39)45)14-17(2)21(16)7-12-48(46,47)43-10-8-25(9-11-43)23(44)40-22(41-25)18-5-4-6-19(15-18)26(30,31)27(32,33)28(34,35)29(36,37)38/h4-7,12-15H,8-11H2,1-3H3,(H2,39,45)(H,40,41,44)
InChIKeyHBCYWIOOHOYCFH-UHFFFAOYSA-N
XLogP5.45
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.62
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
The IUPAC name of 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea (CID 123917604) is 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea.
What is the SMILES notation for 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
The canonical SMILES for 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1)NC2=O.
What is the InChIKey of 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
The InChIKey is HBCYWIOOHOYCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F9N5O4S/c1-16-13-20(42(3)24(39)45)14-17(2)21(16)7-12-48(46,47)43-10-8-25(9-11-43)23(44)40-22(41-25)18-5-4-6-19(15-18)26(30,31)27(32,33)28(34,35)29(36,37)38/h4-7,12-15H,8-11H2,1-3H3,(H2,39,45)(H,40,41,44).
What are the key properties of 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea?
1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea has a molecular weight of 713.62 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-[2-[[2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea is sourced from PubChem (CID 123917604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).