[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

C17H24N2O3S — CID 802771

IUPAC[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C17H24N2O3S/c1-14-4-6-16(7-5-14)23(21,22)19-12-8-15(9-13-19)17(20)18-10-2-3-11-18/h4-7,15H,2-3,8-13H2,1H3
InChIKeyUQAUDVYJQPKXIP-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.02
Rot. Bonds3

About [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 802771) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID802771
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C17H24N2O3S/c1-14-4-6-16(7-5-14)23(21,22)19-12-8-15(9-13-19)17(20)18-10-2-3-11-18/h4-7,15H,2-3,8-13H2,1H3
InChIKeyUQAUDVYJQPKXIP-UHFFFAOYSA-N
XLogP2.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 802771) is [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UQAUDVYJQPKXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-14-4-6-16(7-5-14)23(21,22)19-12-8-15(9-13-19)17(20)18-10-2-3-11-18/h4-7,15H,2-3,8-13H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 336.46 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 802771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).