[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone

C18H26N2O3S — CID 4521794

IUPAC[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C18H26N2O3S/c1-14-11-15(2)13-20(12-14)24(22,23)17-7-5-16(6-8-17)18(21)19-9-3-4-10-19/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyMXKBXMOSNYBVBG-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.59
Rot. Bonds3

About [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone

[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 4521794) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID4521794
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C18H26N2O3S/c1-14-11-15(2)13-20(12-14)24(22,23)17-7-5-16(6-8-17)18(21)19-9-3-4-10-19/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyMXKBXMOSNYBVBG-UHFFFAOYSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone (CID 4521794) is [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)C1.
What is the InChIKey of [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is MXKBXMOSNYBVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-14-11-15(2)13-20(12-14)24(22,23)17-7-5-16(6-8-17)18(21)19-9-3-4-10-19/h5-8,14-15H,3-4,9-13H2,1-2H3.
What are the key properties of [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone?
[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 350.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 4521794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).