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

C27H40N4O3S — CID 118473322

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

8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118473322) has the molecular formula C27H40N4O3S and a molecular weight of 500.71 g/mol. Its IUPAC name is 8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 118473322
• Molecular Formula: C27H40N4O3S
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.28
• IUPAC Name: 8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(NC(C)C)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
• InChI: InChI=1S/C27H40N4O3S/c1-18(2)28-23-16-20(4)24(21(5)17-23)10-15-35(33,34)31-13-11-27(12-14-31)26(32)29-25(30-27)22-8-6-19(3)7-9-22/h10,15-19,22,28H,6-9,11-14H2,1-5H3,(H,29,30,32)/b15-10+
• InChIKey: FXOYMXVCOMCNOW-XNTDXEJSSA-N
• XLogP: 4.61
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)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-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118473322) is 8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(NC(C)C)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-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is FXOYMXVCOMCNOW-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H40N4O3S/c1-18(2)28-23-16-20(4)24(21(5)17-23)10-15-35(33,34)31-13-11-27(12-14-31)26(32)29-25(30-27)22-8-6-19(3)7-9-22/h10,15-19,22,28H,6-9,11-14H2,1-5H3,(H,29,30,32)/b15-10+.

What are the key properties of 8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 500.71 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[2,6-dimethyl-4-(propan-2-ylamino)phenyl]ethenyl]sulfonyl-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118473322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).