1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine

C18H23ClFN3O2S — CID 71781122

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
SMILESCC(C)c1nccn1CC1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H23ClFN3O2S/c1-13(2)18-21-7-10-22(18)12-14-5-8-23(9-6-14)26(24,25)15-3-4-17(20)16(19)11-15/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3
InChIKeyZRKSBSWOKMRLDL-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.90
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine

1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine (PubChem CID 71781122) has the molecular formula C18H23ClFN3O2S and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
PubChem CID71781122
Molecular FormulaC18H23ClFN3O2S
Molecular Weight399.92 g/mol
Exact Mass399.12
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine
SMILESCC(C)c1nccn1CC1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H23ClFN3O2S/c1-13(2)18-21-7-10-22(18)12-14-5-8-23(9-6-14)26(24,25)15-3-4-17(20)16(19)11-15/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3
InChIKeyZRKSBSWOKMRLDL-UHFFFAOYSA-N
XLogP3.90
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine (CID 71781122) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine is CC(C)c1nccn1CC1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
The InChIKey is ZRKSBSWOKMRLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O2S/c1-13(2)18-21-7-10-22(18)12-14-5-8-23(9-6-14)26(24,25)15-3-4-17(20)16(19)11-15/h3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine has a molecular weight of 399.92 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidine is sourced from PubChem (CID 71781122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).