8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C27H37F3N4O3S — CID 66816393

IUPAC8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(CN)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C27H37F3N4O3S/c1-18-15-21(17-31)16-19(2)23(18)8-14-38(36,37)34-12-10-26(11-13-34)25(35)32-24(33-26)22-5-3-20(4-6-22)7-9-27(28,29)30/h8,14-16,20,22H,3-7,9-13,17,31H2,1-2H3,(H,32,33,35)/b14-8+
InChIKeyNREFYCCHHWOANF-RIYZIHGNSA-N
MW554.68 g/mol
LogP4.57
Rot. Bonds7

About 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816393) has the molecular formula C27H37F3N4O3S and a molecular weight of 554.68 g/mol. Its IUPAC name is 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66816393
Molecular FormulaC27H37F3N4O3S
Molecular Weight554.68 g/mol
Exact Mass554.25
IUPAC Name8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(CN)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C27H37F3N4O3S/c1-18-15-21(17-31)16-19(2)23(18)8-14-38(36,37)34-12-10-26(11-13-34)25(35)32-24(33-26)22-5-3-20(4-6-22)7-9-27(28,29)30/h8,14-16,20,22H,3-7,9-13,17,31H2,1-2H3,(H,32,33,35)/b14-8+
InChIKeyNREFYCCHHWOANF-RIYZIHGNSA-N
XLogP4.57
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816393) is 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(CN)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is NREFYCCHHWOANF-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H37F3N4O3S/c1-18-15-21(17-31)16-19(2)23(18)8-14-38(36,37)34-12-10-26(11-13-34)25(35)32-24(33-26)22-5-3-20(4-6-22)7-9-27(28,29)30/h8,14-16,20,22H,3-7,9-13,17,31H2,1-2H3,(H,32,33,35)/b14-8+.
What are the key properties of 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 554.68 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[4-(aminomethyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).