[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone

C22H27N3O3S — CID 46044906

IUPAC[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCC2)c(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C22H27N3O3S/c1-17-9-10-20(22(26)24-13-5-6-14-24)21(23-17)18-11-15-25(16-12-18)29(27,28)19-7-3-2-4-8-19/h2-4,7-10,18H,5-6,11-16H2,1H3
InChIKeySYJKRZOFLRGEGL-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.19
Rot. Bonds4

About [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone

[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 46044906) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID46044906
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCC2)c(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C22H27N3O3S/c1-17-9-10-20(22(26)24-13-5-6-14-24)21(23-17)18-11-15-25(16-12-18)29(27,28)19-7-3-2-4-8-19/h2-4,7-10,18H,5-6,11-16H2,1H3
InChIKeySYJKRZOFLRGEGL-UHFFFAOYSA-N
XLogP3.19
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 46044906) is [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone is Cc1ccc(C(=O)N2CCCC2)c(C2CCN(S(=O)(=O)c3ccccc3)CC2)n1.
What is the InChIKey of [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SYJKRZOFLRGEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-17-9-10-20(22(26)24-13-5-6-14-24)21(23-17)18-11-15-25(16-12-18)29(27,28)19-7-3-2-4-8-19/h2-4,7-10,18H,5-6,11-16H2,1H3.
What are the key properties of [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 413.54 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 46044906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).