1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

C17H24N2O3S — CID 47081077

IUPAC1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCC2CN2CCCC2)cc1
InChIInChI=1S/C17H24N2O3S/c1-14(20)15-6-8-17(9-7-15)23(21,22)19-12-4-5-16(19)13-18-10-2-3-11-18/h6-9,16H,2-5,10-13H2,1H3
InChIKeyOUEYUYMBHSLEBK-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.14
Rot. Bonds5

About 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 47081077) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
PubChem CID47081077
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCCC2CN2CCCC2)cc1
InChIInChI=1S/C17H24N2O3S/c1-14(20)15-6-8-17(9-7-15)23(21,22)19-12-4-5-16(19)13-18-10-2-3-11-18/h6-9,16H,2-5,10-13H2,1H3
InChIKeyOUEYUYMBHSLEBK-UHFFFAOYSA-N
XLogP2.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (CID 47081077) is 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCCC2CN2CCCC2)cc1.
What is the InChIKey of 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is OUEYUYMBHSLEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-14(20)15-6-8-17(9-7-15)23(21,22)19-12-4-5-16(19)13-18-10-2-3-11-18/h6-9,16H,2-5,10-13H2,1H3.
What are the key properties of 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 336.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 47081077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).