3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one

C12H23NO3S — CID 106736092

IUPAC3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)C1CCNCC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)17(15,16)9-6-11(14)10-4-7-13-8-5-10/h10,13H,4-9H2,1-3H3
InChIKeyCNWPBBFIHGPGGJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.16
Rot. Bonds4

About 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one

3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one (PubChem CID 106736092) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one
PubChem CID106736092
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)C1CCNCC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)17(15,16)9-6-11(14)10-4-7-13-8-5-10/h10,13H,4-9H2,1-3H3
InChIKeyCNWPBBFIHGPGGJ-UHFFFAOYSA-N
XLogP1.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,1-Dioxo-4-(propan-2-ylamino)thian-4-yl]-2-methylpropan-1-one
CID 22893153
4-[3-(2-Methylpropylsulfonyl)propyl]piperidine
CID 56997394
4-(3-Butylsulfonylpropyl)piperidine
CID 57078100
5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one
CID 58332252
5-Methyl-1-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)hexan-3-one
CID 58364444
1-[4-(Pentylsulfonylmethyl)pyrrolidin-3-yl]ethanone
CID 59066090
1-[1-(2-Ethylsulfonylethyl)piperidin-4-yl]ethanone
CID 59216611
4-butylsulfonyl-N-methylpiperidine-4-carboxamide
CID 60102904
1-(4-Ethylsulfonyl-1-methylpiperidin-4-yl)ethanone
CID 60102914
N-(3-methylsulfonylpropyl)piperidine-4-carboxamide
CID 61037734
3-Methylsulfonyl-1-piperidin-3-ylpropane-1,2-dione
CID 69176667
Cyclopropylsulfonyl(piperidin-4-yl)methanone
CID 87724022

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one?
The IUPAC name of 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one (CID 106736092) is 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one?
The canonical SMILES for 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one is CC(C)(C)S(=O)(=O)CCC(=O)C1CCNCC1.
What is the InChIKey of 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one?
The InChIKey is CNWPBBFIHGPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2,3)17(15,16)9-6-11(14)10-4-7-13-8-5-10/h10,13H,4-9H2,1-3H3.
What are the key properties of 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one?
3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one has a molecular weight of 261.39 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 106736092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).