1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine

C15H17F2N3O2S — CID 127050749

IUPAC1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C15H17F2N3O2S/c16-14-4-3-13(8-15(14)17)23(21,22)20-6-1-2-12(10-20)9-19-7-5-18-11-19/h3-5,7-8,11-12H,1-2,6,9-10H2
InChIKeyBQOKBYQLUBTUIS-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.26
Rot. Bonds4

About 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine

1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine (PubChem CID 127050749) has the molecular formula C15H17F2N3O2S and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
PubChem CID127050749
Molecular FormulaC15H17F2N3O2S
Molecular Weight341.38 g/mol
Exact Mass341.10
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCCC(Cn2ccnc2)C1
InChIInChI=1S/C15H17F2N3O2S/c16-14-4-3-13(8-15(14)17)23(21,22)20-6-1-2-12(10-20)9-19-7-5-18-11-19/h3-5,7-8,11-12H,1-2,6,9-10H2
InChIKeyBQOKBYQLUBTUIS-UHFFFAOYSA-N
XLogP2.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine (CID 127050749) is 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine is O=S(=O)(c1ccc(F)c(F)c1)N1CCCC(Cn2ccnc2)C1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine?
The InChIKey is BQOKBYQLUBTUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2S/c16-14-4-3-13(8-15(14)17)23(21,22)20-6-1-2-12(10-20)9-19-7-5-18-11-19/h3-5,7-8,11-12H,1-2,6,9-10H2.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine?
1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine has a molecular weight of 341.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine is sourced from PubChem (CID 127050749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).