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

C25H28ClFN4O4S — CID 66815684

IUPAC4-[2-[[2-(4-chloro-2-fluorophenyl)-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(c1ccc(Cl)cc1F)NC2=O
InChIInChI=1S/C25H28ClFN4O4S/c1-16-14-18(23(32)30(2)3)5-4-17(16)8-13-36(34,35)31-11-9-25(10-12-31)24(33)28-22(29-25)20-7-6-19(26)15-21(20)27/h4-7,14-15H,8-13H2,1-3H3,(H,28,29,33)
InChIKeyHKGMQFZCVVGYKN-UHFFFAOYSA-N
MW535.04 g/mol
LogP2.77
Rot. Bonds6

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

4-[2-[[2-(4-chloro-2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide (PubChem CID 66815684) has the molecular formula C25H28ClFN4O4S and a molecular weight of 535.04 g/mol. Its IUPAC name is 4-[2-[[2-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
PubChem CID66815684
Molecular FormulaC25H28ClFN4O4S
Molecular Weight535.04 g/mol
Exact Mass534.15
IUPAC Name4-[2-[[2-(4-chloro-2-fluorophenyl)-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(c1ccc(Cl)cc1F)NC2=O
InChIInChI=1S/C25H28ClFN4O4S/c1-16-14-18(23(32)30(2)3)5-4-17(16)8-13-36(34,35)31-11-9-25(10-12-31)24(33)28-22(29-25)20-7-6-19(26)15-21(20)27/h4-7,14-15H,8-13H2,1-3H3,(H,28,29,33)
InChIKeyHKGMQFZCVVGYKN-UHFFFAOYSA-N
XLogP2.77
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide (CID 66815684) is 4-[2-[[2-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-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(c1ccc(Cl)cc1F)NC2=O.
What is the InChIKey of 4-[2-[[2-(4-chloro-2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?
The InChIKey is HKGMQFZCVVGYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O4S/c1-16-14-18(23(32)30(2)3)5-4-17(16)8-13-36(34,35)31-11-9-25(10-12-31)24(33)28-22(29-25)20-7-6-19(26)15-21(20)27/h4-7,14-15H,8-13H2,1-3H3,(H,28,29,33).
What are the key properties of 4-[2-[[2-(4-chloro-2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?
4-[2-[[2-(4-chloro-2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide has a molecular weight of 535.04 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-chloro-2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide is sourced from PubChem (CID 66815684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).