8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene

C23H22F3N4O6S2- — CID 66816460

IUPAC8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene
SMILESCc1cc(NS(=O)[O-])ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
InChIInChI=1S/C23H23F3N4O6S2/c1-15-13-18(29-37(32)33)6-5-16(15)7-12-38(34,35)30-10-8-22(9-11-30)21(31)27-20(28-22)17-3-2-4-19(14-17)36-23(24,25)26/h2-7,12-14,29H,8-11H2,1H3,(H,32,33)(H,27,28,31)/p-1
InChIKeyPMLJMRBTXIUFAU-UHFFFAOYSA-M
MW571.58 g/mol
LogP2.81
Rot. Bonds7

About 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene

8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene (PubChem CID 66816460) has the molecular formula C23H22F3N4O6S2- and a molecular weight of 571.58 g/mol. Its IUPAC name is 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene.

Molecular Properties

Compound Name8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene
PubChem CID66816460
Molecular FormulaC23H22F3N4O6S2-
Molecular Weight571.58 g/mol
Exact Mass571.09
IUPAC Name8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene
SMILESCc1cc(NS(=O)[O-])ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
InChIInChI=1S/C23H23F3N4O6S2/c1-15-13-18(29-37(32)33)6-5-16(15)7-12-38(34,35)30-10-8-22(9-11-30)21(31)27-20(28-22)17-3-2-4-19(14-17)36-23(24,25)26/h2-7,12-14,29H,8-11H2,1H3,(H,32,33)(H,27,28,31)/p-1
InChIKeyPMLJMRBTXIUFAU-UHFFFAOYSA-M
XLogP2.81
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene?
The IUPAC name of 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene (CID 66816460) is 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene.
What is the SMILES notation for 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene?
The canonical SMILES for 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene is Cc1cc(NS(=O)[O-])ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.
What is the InChIKey of 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene?
The InChIKey is PMLJMRBTXIUFAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23F3N4O6S2/c1-15-13-18(29-37(32)33)6-5-16(15)7-12-38(34,35)30-10-8-22(9-11-30)21(31)27-20(28-22)17-3-2-4-19(14-17)36-23(24,25)26/h2-7,12-14,29H,8-11H2,1H3,(H,32,33)(H,27,28,31)/p-1.
What are the key properties of 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene?
8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene has a molecular weight of 571.58 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-methyl-4-(sulfinatoamino)phenyl]ethenylsulfonyl]-4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene is sourced from PubChem (CID 66816460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).