4-methylsulfonyl-1-piperidin-3-ylbutan-2-one

C10H19NO3S — CID 116564301

IUPAC4-methylsulfonyl-1-piperidin-3-ylbutan-2-one
SMILESCS(=O)(=O)CCC(=O)CC1CCCNC1
InChIInChI=1S/C10H19NO3S/c1-15(13,14)6-4-10(12)7-9-3-2-5-11-8-9/h9,11H,2-8H2,1H3
InChIKeyPMRQVVUCVQAERE-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.38
Rot. Bonds5

About 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one

4-methylsulfonyl-1-piperidin-3-ylbutan-2-one (PubChem CID 116564301) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one.

Molecular Properties

Compound Name4-methylsulfonyl-1-piperidin-3-ylbutan-2-one
PubChem CID116564301
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name4-methylsulfonyl-1-piperidin-3-ylbutan-2-one
SMILESCS(=O)(=O)CCC(=O)CC1CCCNC1
InChIInChI=1S/C10H19NO3S/c1-15(13,14)6-4-10(12)7-9-3-2-5-11-8-9/h9,11H,2-8H2,1H3
InChIKeyPMRQVVUCVQAERE-UHFFFAOYSA-N
XLogP0.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-methylsulfonyl-N-piperidin-3-ylpropanamide
CID 63642468
3-methylsulfonyl-N-[(3S)-piperidin-3-yl]propanamide
CID 104982434
5-ethylsulfonyl-1-pyrrolidin-3-ylpentan-2-one
CID 116583438
4-methyl-1-methylsulfonyl-4-piperidin-3-ylpentan-3-one
CID 116611269
N-oxo-2-piperidin-3-ylacetamide
CID 163768787
methyl 4-(piperidin-3-ylmethylsulfonyl)butanoate
CID 82182142
4-(oxolan-2-yl)-1-piperidin-3-ylbutan-2-one
CID 116564211
2-methylsulfonyl-N-(2-piperidin-3-ylethyl)ethanesulfonamide
CID 63245397
N-methyl-3-methylsulfonyl-N-(piperidin-3-ylmethyl)propan-1-amine
CID 104870274
S-methyl 2-piperidin-3-ylethanethioate
CID 117125822
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
N-(azepan-4-yl)-3-methylsulfonylpropanamide
CID 107172326

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one?
The IUPAC name of 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one (CID 116564301) is 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one.
What is the SMILES notation for 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one?
The canonical SMILES for 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one is CS(=O)(=O)CCC(=O)CC1CCCNC1.
What is the InChIKey of 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one?
The InChIKey is PMRQVVUCVQAERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-15(13,14)6-4-10(12)7-9-3-2-5-11-8-9/h9,11H,2-8H2,1H3.
What are the key properties of 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one?
4-methylsulfonyl-1-piperidin-3-ylbutan-2-one has a molecular weight of 233.33 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-piperidin-3-ylbutan-2-one is sourced from PubChem (CID 116564301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).