[1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone

C26H33NO3S — CID 21048775

IUPAC[1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone
SMILESCc1cccc(S(=O)(=O)C2(CCCN3CCC(C(=O)c4ccccc4)CC3)CCC2)c1
InChIInChI=1S/C26H33NO3S/c1-21-8-5-11-24(20-21)31(29,30)26(14-6-15-26)16-7-17-27-18-12-23(13-19-27)25(28)22-9-3-2-4-10-22/h2-5,8-11,20,23H,6-7,12-19H2,1H3
InChIKeyPOMDLJAQGJDUQW-UHFFFAOYSA-N
MW439.62 g/mol
LogP5.07
Rot. Bonds8

About [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone

[1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone (PubChem CID 21048775) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone
PubChem CID21048775
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC Name[1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone
SMILESCc1cccc(S(=O)(=O)C2(CCCN3CCC(C(=O)c4ccccc4)CC3)CCC2)c1
InChIInChI=1S/C26H33NO3S/c1-21-8-5-11-24(20-21)31(29,30)26(14-6-15-26)16-7-17-27-18-12-23(13-19-27)25(28)22-9-3-2-4-10-22/h2-5,8-11,20,23H,6-7,12-19H2,1H3
InChIKeyPOMDLJAQGJDUQW-UHFFFAOYSA-N
XLogP5.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
1-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-4-(4-methylphenyl)piperazine
CID 21048764
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-phenylmethanone
CID 110394558
[1-(3-methylphenyl)sulfonylcyclopropyl]methanol
CID 115035637
1-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-4-(4-chlorophenyl)piperazine
CID 21048744
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
[1-(2-aminoethyl)piperidin-4-yl]-phenylmethanone
CID 91529814
2-[4-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140
[3-(1-but-2-enylpiperidine-4-carbonyl)phenyl] 3-methylbenzenesulfonate
CID 57119563
3-[2-(4-benzoylpiperidin-1-yl)ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 136526629

Frequently Asked Questions

What is the IUPAC name of [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone (CID 21048775) is [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone is Cc1cccc(S(=O)(=O)C2(CCCN3CCC(C(=O)c4ccccc4)CC3)CCC2)c1.
What is the InChIKey of [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is POMDLJAQGJDUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3S/c1-21-8-5-11-24(20-21)31(29,30)26(14-6-15-26)16-7-17-27-18-12-23(13-19-27)25(28)22-9-3-2-4-10-22/h2-5,8-11,20,23H,6-7,12-19H2,1H3.
What are the key properties of [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone?
[1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 439.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[1-(3-methylphenyl)sulfonylcyclobutyl]propyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 21048775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).