2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one

C11H16N2O3S — CID 115275828

IUPAC2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one
SMILESCC1(C)C(=O)CCCN1S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C11H16N2O3S/c1-11(2)10(14)4-3-7-13(11)17(15,16)9-5-6-12-8-9/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyFBUVLQJYTDBRMM-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.15
Rot. Bonds2

About 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one

2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one (PubChem CID 115275828) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one
PubChem CID115275828
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one
SMILESCC1(C)C(=O)CCCN1S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C11H16N2O3S/c1-11(2)10(14)4-3-7-13(11)17(15,16)9-5-6-12-8-9/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyFBUVLQJYTDBRMM-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one?
The IUPAC name of 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one (CID 115275828) is 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one.
What is the SMILES notation for 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one?
The canonical SMILES for 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one is CC1(C)C(=O)CCCN1S(=O)(=O)c1cc[nH]c1.
What is the InChIKey of 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one?
The InChIKey is FBUVLQJYTDBRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(2)10(14)4-3-7-13(11)17(15,16)9-5-6-12-8-9/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one?
2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one has a molecular weight of 256.33 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(1H-pyrrol-3-ylsulfonyl)piperidin-3-one is sourced from PubChem (CID 115275828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).