8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C28H39N5O4S — CID 66818363

IUPAC8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCCN2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C28H39N5O4S/c1-19-5-7-22(8-6-19)25-30-27(35)28(31-25)10-14-32(15-11-28)38(36,37)16-9-24-20(2)17-23(18-21(24)3)26(34)33-13-4-12-29-33/h9,16-19,22,29H,4-8,10-15H2,1-3H3,(H,30,31,35)/b16-9+
InChIKeyHMIUNBFYUFUIEG-CXUHLZMHSA-N
MW541.72 g/mol
LogP3.14
Rot. Bonds5

About 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66818363) has the molecular formula C28H39N5O4S and a molecular weight of 541.72 g/mol. Its IUPAC name is 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66818363
Molecular FormulaC28H39N5O4S
Molecular Weight541.72 g/mol
Exact Mass541.27
IUPAC Name8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCCN2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
InChIInChI=1S/C28H39N5O4S/c1-19-5-7-22(8-6-19)25-30-27(35)28(31-25)10-14-32(15-11-28)38(36,37)16-9-24-20(2)17-23(18-21(24)3)26(34)33-13-4-12-29-33/h9,16-19,22,29H,4-8,10-15H2,1-3H3,(H,30,31,35)/b16-9+
InChIKeyHMIUNBFYUFUIEG-CXUHLZMHSA-N
XLogP3.14
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.72
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one 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 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66818363) is 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCCN2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.
What is the InChIKey of 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is HMIUNBFYUFUIEG-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H39N5O4S/c1-19-5-7-22(8-6-19)25-30-27(35)28(31-25)10-14-32(15-11-28)38(36,37)16-9-24-20(2)17-23(18-21(24)3)26(34)33-13-4-12-29-33/h9,16-19,22,29H,4-8,10-15H2,1-3H3,(H,30,31,35)/b16-9+.
What are the key properties of 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 541.72 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[2,6-dimethyl-4-(pyrazolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66818363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).