3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine

C16H21N3O4S2 — CID 127049169

IUPAC3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1
InChIInChI=1S/C16H21N3O4S2/c1-24(20,21)15-4-6-16(7-5-15)25(22,23)19-9-2-3-14(12-19)11-18-10-8-17-13-18/h4-8,10,13-14H,2-3,9,11-12H2,1H3
InChIKeySBFLAHMAEMDBSZ-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.39
Rot. Bonds5

About 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine

3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine (PubChem CID 127049169) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine
PubChem CID127049169
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1
InChIInChI=1S/C16H21N3O4S2/c1-24(20,21)15-4-6-16(7-5-15)25(22,23)19-9-2-3-14(12-19)11-18-10-8-17-13-18/h4-8,10,13-14H,2-3,9,11-12H2,1H3
InChIKeySBFLAHMAEMDBSZ-UHFFFAOYSA-N
XLogP1.39
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-Imidazol-1-yl-propyl)-4-methylsulfanyl-benzenesulfonamide
CID 6459195
1-(4-Fluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127048499
3-(Imidazol-1-ylmethyl)-1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 127048838
1-(4-Fluoro-2-methylphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127048841
4-[3-(Imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 127049828
1-(3,4-Difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127050749
1-(4-Fluoro-3-methylphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127052903
N-[3-(1H-imidazol-1-yl)propyl]-1-{[4-(methylsulfanyl)phenyl]sulfonyl}piperidine-4-carboxamide
CID 16477036
1-Methyl-3-[6-(methylsulfinyl)hexyl]imidazolium p-Toluenesulfonate
CID 56833668
1-Methyl-3-(6-(methylthio)hexyl)imidazolium p-Toluenesulfonate
CID 66552686
1-(3-Imidazol-1-ylpropyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 14278715
1-(4-Fluorophenyl)sulfonyl-4-(3-imidazol-1-ylpropyl)piperazine
CID 14278721

Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine?
The IUPAC name of 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine (CID 127049169) is 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine?
The InChIKey is SBFLAHMAEMDBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-24(20,21)15-4-6-16(7-5-15)25(22,23)19-9-2-3-14(12-19)11-18-10-8-17-13-18/h4-8,10,13-14H,2-3,9,11-12H2,1H3.
What are the key properties of 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine?
3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine has a molecular weight of 383.50 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine is sourced from PubChem (CID 127049169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).