1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone

C24H31NO3S — CID 58143733

IUPAC1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C24H31NO3S/c1-24(2,3)29(27,28)18-20-13-15-25(16-14-20)23(26)17-19-9-11-22(12-10-19)21-7-5-4-6-8-21/h4-12,20H,13-18H2,1-3H3
InChIKeyODOQXSUYBCKYNA-UHFFFAOYSA-N
MW413.58 g/mol
LogP4.35
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 58143733) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID58143733
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C24H31NO3S/c1-24(2,3)29(27,28)18-20-13-15-25(16-14-20)23(26)17-19-9-11-22(12-10-19)21-7-5-4-6-8-21/h4-12,20H,13-18H2,1-3H3
InChIKeyODOQXSUYBCKYNA-UHFFFAOYSA-N
XLogP4.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone
CID 58145717
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N,N-di(propan-2-yl)benzamide
CID 58144605
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-phenylphenyl)ethanone
CID 90585167
2-phenyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]ethanone
CID 24720516
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
CID 58144780
2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144680
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
1-[(4S)-4-(dimethylamino)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 95724805
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 43009927
6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
CID 58143753

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone (CID 58143733) is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone is CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is ODOQXSUYBCKYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-24(2,3)29(27,28)18-20-13-15-25(16-14-20)23(26)17-19-9-11-22(12-10-19)21-7-5-4-6-8-21/h4-12,20H,13-18H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone?
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 413.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 58143733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).