1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one

C23H35NO4S — CID 58144557

IUPAC1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H35NO4S/c1-17(2)14-21(25)20-8-6-18(7-9-20)15-22(26)24-12-10-19(11-13-24)16-29(27,28)23(3,4)5/h6-9,17,19H,10-16H2,1-5H3
InChIKeyZKDQXRXZVBWTAQ-UHFFFAOYSA-N
MW421.60 g/mol
LogP3.91
Rot. Bonds7

About 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one

1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one (PubChem CID 58144557) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one
PubChem CID58144557
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC Name1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1ccc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H35NO4S/c1-17(2)14-21(25)20-8-6-18(7-9-20)15-22(26)24-12-10-19(11-13-24)16-29(27,28)23(3,4)5/h6-9,17,19H,10-16H2,1-5H3
InChIKeyZKDQXRXZVBWTAQ-UHFFFAOYSA-N
XLogP3.91
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(methylsulfonylmethyl)-N-(2-phenylethyl)benzamide
CID 24237830
4-[(benzylsulfonyl)methyl]-N,N-diethylbenzamide
CID 2976684
(4-{[(4-Methylphenyl)sulfonyl]methyl}phenyl)(4-methylpiperidino)methanone
CID 2976785
1-Propanone, 1-(4-(ethylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053166
1-Propanone, 1-(4-(butylsulfonyl)phenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride
CID 3053174
{4-[(Benzylsulfonyl)methyl]phenyl}(piperidino)methanone
CID 2978074
[4-(Benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 2988913
2-Methylpiperidyl 4-{[benzylsulfonyl]methyl}phenyl ketone
CID 2991086
(3-Methylpiperidin-1-yl)-[3-(methylsulfonylmethyl)phenyl]methanone
CID 45796006
2-(3-Benzoylphenyl)-1-thiomorpholin-4-ylpropan-1-one
CID 127026011
2-[4-(2-Methylpropyl)phenyl]-1-thiomorpholin-4-ylpropan-1-one
CID 127036945
2-[4-(4-Methylsulfonylpiperazine-1-carbonyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 156022105

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one (CID 58144557) is 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1ccc(CC(=O)N2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one?
The InChIKey is ZKDQXRXZVBWTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-17(2)14-21(25)20-8-6-18(7-9-20)15-22(26)24-12-10-19(11-13-24)16-29(27,28)23(3,4)5/h6-9,17,19H,10-16H2,1-5H3.
What are the key properties of 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one?
1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one has a molecular weight of 421.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58144557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).