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

C18H26N2O3S2 — CID 55749048

IUPAC[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1
InChIInChI=1S/C18H26N2O3S2/c1-14-10-15(2)13-20(12-14)25(22,23)17-5-3-4-16(11-17)18(21)19-6-8-24-9-7-19/h3-5,11,14-15H,6-10,12-13H2,1-2H3
InChIKeyIJYAJUZUNHQGHB-UHFFFAOYSA-N
MW382.55 g/mol
LogP2.54
Rot. Bonds3

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

[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone (PubChem CID 55749048) has the molecular formula C18H26N2O3S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
PubChem CID55749048
Molecular FormulaC18H26N2O3S2
Molecular Weight382.55 g/mol
Exact Mass382.14
IUPAC Name[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1
InChIInChI=1S/C18H26N2O3S2/c1-14-10-15(2)13-20(12-14)25(22,23)17-5-3-4-16(11-17)18(21)19-6-8-24-9-7-19/h3-5,11,14-15H,6-10,12-13H2,1-2H3
InChIKeyIJYAJUZUNHQGHB-UHFFFAOYSA-N
XLogP2.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559117
[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 52510809
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334086
[3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 72885028
[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 97192984
[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
CID 72916871
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46441181
[3-[[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]-thiomorpholin-4-ylmethanone
CID 72852339
1-[4-[4-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 97289180
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
1-[4-[3-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 18280417

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone (CID 55749048) is [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1.
What is the InChIKey of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is IJYAJUZUNHQGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S2/c1-14-10-15(2)13-20(12-14)25(22,23)17-5-3-4-16(11-17)18(21)19-6-8-24-9-7-19/h3-5,11,14-15H,6-10,12-13H2,1-2H3.
What are the key properties of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone?
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 382.55 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 55749048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).