2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone

C44H70N2O5S2 — CID 158324264

IUPAC2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCCCCc1ccc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1.CCCCc1ccc(CC(=O)N2CCC(CS(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H35NO3S.C22H35NO2S/c1-5-6-7-18-8-10-19(11-9-18)16-21(24)23-14-12-20(13-15-23)17-27(25,26)22(2,3)4;1-5-6-7-18-8-10-19(11-9-18)16-21(24)23-14-12-20(13-15-23)17-26(25)22(2,3)4/h8-11,20H,5-7,12-17H2,1-4H3;8-11,20H,5-7,12-17H2,1-4H3
InChIKeyGPFJVWFWXMCPEI-UHFFFAOYSA-N
MW771.19 g/mol
LogP8.38
Rot. Bonds14

About 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone

2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone (PubChem CID 158324264) has the molecular formula C44H70N2O5S2 and a molecular weight of 771.19 g/mol. Its IUPAC name is 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
PubChem CID158324264
Molecular FormulaC44H70N2O5S2
Molecular Weight771.19 g/mol
Exact Mass770.47
IUPAC Name2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
SMILESCCCCc1ccc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1.CCCCc1ccc(CC(=O)N2CCC(CS(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H35NO3S.C22H35NO2S/c1-5-6-7-18-8-10-19(11-9-18)16-21(24)23-14-12-20(13-15-23)17-27(25,26)22(2,3)4;1-5-6-7-18-8-10-19(11-9-18)16-21(24)23-14-12-20(13-15-23)17-26(25)22(2,3)4/h8-11,20H,5-7,12-17H2,1-4H3;8-11,20H,5-7,12-17H2,1-4H3
InChIKeyGPFJVWFWXMCPEI-UHFFFAOYSA-N
XLogP8.38
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.19
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 16073660
N-ethyl-N-[1-[3-(1-methyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011725
N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 11635721
N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57391721
N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 57396953
N-ethyl-N-[1-[(3R)-3-(3-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57403932
N-ethyl-N-[1-[3-(1-ethylsulfonyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
CID 3011734
N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 18442936
N-Ethyl-2-(4-methanesulfonyl-phenyl)-N-{1-[3-(4-methylsulfanyl-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-acetamide
CID 44404724
2-(4-Benzyl-1-piperidyl)-2-oxo-1-phenyl-ethanesulfonic acid
CID 124115198
(4-Benzylpiperidin-1-yl)-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 4154453
N-Ethyl-2-(4-methanesulfonyl-phenyl)-N-[1-(3-phenyl-3-p-tolyl-propyl)-piperidin-4-yl]-acetamide
CID 44404702

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone (CID 158324264) is 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone is CCCCc1ccc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1.CCCCc1ccc(CC(=O)N2CCC(CS(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone?
The InChIKey is GPFJVWFWXMCPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3S.C22H35NO2S/c1-5-6-7-18-8-10-19(11-9-18)16-21(24)23-14-12-20(13-15-23)17-27(25,26)22(2,3)4;1-5-6-7-18-8-10-19(11-9-18)16-21(24)23-14-12-20(13-15-23)17-26(25)22(2,3)4/h8-11,20H,5-7,12-17H2,1-4H3;8-11,20H,5-7,12-17H2,1-4H3.
What are the key properties of 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone?
2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone has a molecular weight of 771.19 g/mol, XLogP of 8.38, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-1-[4-(tert-butylsulfinylmethyl)piperidin-1-yl]ethanone;2-(4-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 158324264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).