1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane

C17H24ClFN2O2S — CID 86900548

IUPAC1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane
SMILESO=S(=O)(c1ccc(F)cc1Cl)N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C17H24ClFN2O2S/c18-16-12-14(19)7-8-17(16)24(22,23)21-11-5-6-15(13-21)20-9-3-1-2-4-10-20/h7-8,12,15H,1-6,9-11,13H2
InChIKeyNEPCVINHJFRBKH-UHFFFAOYSA-N
MW374.91 g/mol
LogP3.51
Rot. Bonds3

About 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane

1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane (PubChem CID 86900548) has the molecular formula C17H24ClFN2O2S and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane
PubChem CID86900548
Molecular FormulaC17H24ClFN2O2S
Molecular Weight374.91 g/mol
Exact Mass374.12
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane
SMILESO=S(=O)(c1ccc(F)cc1Cl)N1CCCC(N2CCCCCC2)C1
InChIInChI=1S/C17H24ClFN2O2S/c18-16-12-14(19)7-8-17(16)24(22,23)21-11-5-6-15(13-21)20-9-3-1-2-4-10-20/h7-8,12,15H,1-6,9-11,13H2
InChIKeyNEPCVINHJFRBKH-UHFFFAOYSA-N
XLogP3.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 66291100
1-(4-bromo-2-chlorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 62959424
1-(2-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpiperidine
CID 61046286
1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]azetidin-3-ol
CID 139017970
1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971709
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
1-(2-chloro-4-fluorophenyl)sulfonylpiperazine;hydrochloride
CID 119961774
(3R)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 104937173
[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963911
1-(2-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872362
1-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120582967

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane (CID 86900548) is 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane is O=S(=O)(c1ccc(F)cc1Cl)N1CCCC(N2CCCCCC2)C1.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane?
The InChIKey is NEPCVINHJFRBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2S/c18-16-12-14(19)7-8-17(16)24(22,23)21-11-5-6-15(13-21)20-9-3-1-2-4-10-20/h7-8,12,15H,1-6,9-11,13H2.
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane?
1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane has a molecular weight of 374.91 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]azepane is sourced from PubChem (CID 86900548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).