4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile

C16H18N4O2S — CID 127049828

IUPAC4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1
InChIInChI=1S/C16H18N4O2S/c17-10-14-3-5-16(6-4-14)23(21,22)20-8-1-2-15(12-20)11-19-9-7-18-13-19/h3-7,9,13,15H,1-2,8,11-12H2
InChIKeyVALNZJQWDDIPIU-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.86
Rot. Bonds4

About 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile

4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 127049828) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID127049828
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1
InChIInChI=1S/C16H18N4O2S/c17-10-14-3-5-16(6-4-14)23(21,22)20-8-1-2-15(12-20)11-19-9-7-18-13-19/h3-7,9,13,15H,1-2,8,11-12H2
InChIKeyVALNZJQWDDIPIU-UHFFFAOYSA-N
XLogP1.86
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(p-Toluenesulfonyl)imidazole
CID 75219
1-Ethyl-3-methylimidazolium p-Toluenesulfonate
CID 10636633
1-(1H-imidazole-1-carbonyl)-4-(4-methylbenzenesulfonyl)piperazine
CID 4784720
N-[3-(1H-imidazol-1-yl)propyl]-1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxamide
CID 6463123
N-isopropyl-4-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]benzenesulfonamide
CID 6603520
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
3-(Imidazol-1-ylmethyl)-1-(4-methylsulfonylphenyl)sulfonylpiperidine
CID 127049169
1-(3,4-Difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127050749
3-Chloro-4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 127051682
1-(4-Fluoro-3-methylphenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
CID 127052903

Frequently Asked Questions

What is the IUPAC name of 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile (CID 127049828) is 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCC(Cn3ccnc3)C2)cc1.
What is the InChIKey of 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VALNZJQWDDIPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c17-10-14-3-5-16(6-4-14)23(21,22)20-8-1-2-15(12-20)11-19-9-7-18-13-19/h3-7,9,13,15H,1-2,8,11-12H2.
What are the key properties of 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile?
4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 330.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 127049828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).