3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide

C28H28F3N5O5S2 — CID 66817792

IUPAC3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccnc2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C28H28F3N5O5S2/c1-19-16-24(43(40,41)35-23-6-3-12-32-18-23)8-7-20(19)9-15-42(38,39)36-13-10-27(11-14-36)26(37)33-25(34-27)21-4-2-5-22(17-21)28(29,30)31/h2-8,12,16-18,35H,9-11,13-15H2,1H3,(H,33,34,37)
InChIKeyJZZTUAXZINZMLB-UHFFFAOYSA-N
MW635.69 g/mol
LogP3.49
Rot. Bonds8

About 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide

3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide (PubChem CID 66817792) has the molecular formula C28H28F3N5O5S2 and a molecular weight of 635.69 g/mol. Its IUPAC name is 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide
PubChem CID66817792
Molecular FormulaC28H28F3N5O5S2
Molecular Weight635.69 g/mol
Exact Mass635.15
IUPAC Name3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccnc2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C28H28F3N5O5S2/c1-19-16-24(43(40,41)35-23-6-3-12-32-18-23)8-7-20(19)9-15-42(38,39)36-13-10-27(11-14-36)26(37)33-25(34-27)21-4-2-5-22(17-21)28(29,30)31/h2-8,12,16-18,35H,9-11,13-15H2,1H3,(H,33,34,37)
InChIKeyJZZTUAXZINZMLB-UHFFFAOYSA-N
XLogP3.49
TPSA137.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.69
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide?
The IUPAC name of 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide (CID 66817792) is 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide?
The canonical SMILES for 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccnc2)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide?
The InChIKey is JZZTUAXZINZMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O5S2/c1-19-16-24(43(40,41)35-23-6-3-12-32-18-23)8-7-20(19)9-15-42(38,39)36-13-10-27(11-14-36)26(37)33-25(34-27)21-4-2-5-22(17-21)28(29,30)31/h2-8,12,16-18,35H,9-11,13-15H2,1H3,(H,33,34,37).
What are the key properties of 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide?
3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide has a molecular weight of 635.69 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide is sourced from PubChem (CID 66817792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).