3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one

C11H16N2O3S — CID 115276564

IUPAC3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one
SMILESCC1(C)CN(S(=O)(=O)c2cc[nH]c2)CCC1=O
InChIInChI=1S/C11H16N2O3S/c1-11(2)8-13(6-4-10(11)14)17(15,16)9-3-5-12-7-9/h3,5,7,12H,4,6,8H2,1-2H3
InChIKeyCGVWNLLLMODOJB-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.00
Rot. Bonds2

About 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one

3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one (PubChem CID 115276564) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one
PubChem CID115276564
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one
SMILESCC1(C)CN(S(=O)(=O)c2cc[nH]c2)CCC1=O
InChIInChI=1S/C11H16N2O3S/c1-11(2)8-13(6-4-10(11)14)17(15,16)9-3-5-12-7-9/h3,5,7,12H,4,6,8H2,1-2H3
InChIKeyCGVWNLLLMODOJB-UHFFFAOYSA-N
XLogP1.00
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one
CID 115275828
3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-amine
CID 114267693
3-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55164804
2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperazine
CID 65462346
3-propyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 55165191
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
(3R)-3-methyl-1-(1H-pyrrol-3-ylsulfonyl)piperazine
CID 104975048
[2-methyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-2-yl]methanamine
CID 115270720
5,5-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidin-3-amine
CID 115275623
N-methyl-1-[2-methyl-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidin-2-yl]methanamine
CID 115270621
1-[1-(1H-pyrrol-3-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627588
5-methyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-amine
CID 79994455

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one?
The IUPAC name of 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one (CID 115276564) is 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one.
What is the SMILES notation for 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one?
The canonical SMILES for 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one is CC1(C)CN(S(=O)(=O)c2cc[nH]c2)CCC1=O.
What is the InChIKey of 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one?
The InChIKey is CGVWNLLLMODOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(2)8-13(6-4-10(11)14)17(15,16)9-3-5-12-7-9/h3,5,7,12H,4,6,8H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one?
3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one has a molecular weight of 256.33 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-4-one is sourced from PubChem (CID 115276564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).