4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide

C26H31FN4O4S — CID 66815731

IUPAC4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
SMILESCc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(F)c1C)NC2=O
InChIInChI=1S/C26H31FN4O4S/c1-17-16-20(24(32)30(3)4)9-8-19(17)10-15-36(34,35)31-13-11-26(12-14-31)25(33)28-23(29-26)21-6-5-7-22(27)18(21)2/h5-9,16H,10-15H2,1-4H3,(H,28,29,33)
InChIKeyXDLWRTMACWUKCR-UHFFFAOYSA-N
MW514.62 g/mol
LogP2.43
Rot. Bonds6

About 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide

4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide (PubChem CID 66815731) has the molecular formula C26H31FN4O4S and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide.

Molecular Properties

Compound Name4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
PubChem CID66815731
Molecular FormulaC26H31FN4O4S
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Name4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
SMILESCc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(F)c1C)NC2=O
InChIInChI=1S/C26H31FN4O4S/c1-17-16-20(24(32)30(3)4)9-8-19(17)10-15-36(34,35)31-13-11-26(12-14-31)25(33)28-23(29-26)21-6-5-7-22(27)18(21)2/h5-9,16H,10-15H2,1-4H3,(H,28,29,33)
InChIKeyXDLWRTMACWUKCR-UHFFFAOYSA-N
XLogP2.43
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?
The IUPAC name of 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide (CID 66815731) is 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide.
What is the SMILES notation for 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?
The canonical SMILES for 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide is Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(F)c1C)NC2=O.
What is the InChIKey of 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?
The InChIKey is XDLWRTMACWUKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4S/c1-17-16-20(24(32)30(3)4)9-8-19(17)10-15-36(34,35)31-13-11-26(12-14-31)25(33)28-23(29-26)21-6-5-7-22(27)18(21)2/h5-9,16H,10-15H2,1-4H3,(H,28,29,33).
What are the key properties of 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?
4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide has a molecular weight of 514.62 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide is sourced from PubChem (CID 66815731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).