8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C30H35F5N4O5S2 — CID 87166751

IUPAC8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(S(F)(F)(F)(F)F)c1)NC2=O
InChIInChI=1S/C30H35F5N4O5S2/c1-20-17-23(27(40)38-12-8-29(3,42)9-13-38)18-21(2)25(20)7-16-45(43,44)39-14-10-30(11-15-39)28(41)36-26(37-30)22-5-4-6-24(19-22)46(31,32,33,34)35/h4-7,16-19,42H,8-15H2,1-3H3,(H,36,37,41)/b16-7+
InChIKeyNEUDOASRPCTIDC-FRKPEAEDSA-N
MW690.76 g/mol
LogP5.66
Rot. Bonds6

About 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 87166751) has the molecular formula C30H35F5N4O5S2 and a molecular weight of 690.76 g/mol. Its IUPAC name is 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID87166751
Molecular FormulaC30H35F5N4O5S2
Molecular Weight690.76 g/mol
Exact Mass690.20
IUPAC Name8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(S(F)(F)(F)(F)F)c1)NC2=O
InChIInChI=1S/C30H35F5N4O5S2/c1-20-17-23(27(40)38-12-8-29(3,42)9-13-38)18-21(2)25(20)7-16-45(43,44)39-14-10-30(11-15-39)28(41)36-26(37-30)22-5-4-6-24(19-22)46(31,32,33,34)35/h4-7,16-19,42H,8-15H2,1-3H3,(H,36,37,41)/b16-7+
InChIKeyNEUDOASRPCTIDC-FRKPEAEDSA-N
XLogP5.66
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 87166751) is 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(S(F)(F)(F)(F)F)c1)NC2=O.
What is the InChIKey of 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is NEUDOASRPCTIDC-FRKPEAEDSA-N. The full InChI is InChI=1S/C30H35F5N4O5S2/c1-20-17-23(27(40)38-12-8-29(3,42)9-13-38)18-21(2)25(20)7-16-45(43,44)39-14-10-30(11-15-39)28(41)36-26(37-30)22-5-4-6-24(19-22)46(31,32,33,34)35/h4-7,16-19,42H,8-15H2,1-3H3,(H,36,37,41)/b16-7+.
What are the key properties of 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 690.76 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[3-(pentafluoro-λ6-sulfanyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 87166751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).