[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

C18H26N2O3S — CID 4806788

IUPAC[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C
InChIInChI=1S/C18H26N2O3S/c1-14-5-6-17(13-15(14)2)24(22,23)20-11-7-16(8-12-20)18(21)19-9-3-4-10-19/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyVMXGSUUZQDFEIZ-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.33
Rot. Bonds3

About [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 4806788) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID4806788
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C
InChIInChI=1S/C18H26N2O3S/c1-14-5-6-17(13-15(14)2)24(22,23)20-11-7-16(8-12-20)18(21)19-9-3-4-10-19/h5-6,13,16H,3-4,7-12H2,1-2H3
InChIKeyVMXGSUUZQDFEIZ-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255
[1-(4-chloro-3-methylphenyl)sulfonylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 113003064
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685298
[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 39633013
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539383
[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 113003143
[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617038
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 17407991
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 8699978
azepan-1-yl-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]methanone
CID 30855869
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
N-cyclopropyl-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 55636271

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 4806788) is [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VMXGSUUZQDFEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-14-5-6-17(13-15(14)2)24(22,23)20-11-7-16(8-12-20)18(21)19-9-3-4-10-19/h5-6,13,16H,3-4,7-12H2,1-2H3.
What are the key properties of [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 350.48 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 4806788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).