1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane

C19H28ClFN2O2S — CID 50848099

IUPAC1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane
SMILESO=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C19H28ClFN2O2S/c20-18-6-5-7-19(21)17(18)15-26(24,25)23-12-8-16(9-13-23)14-22-10-3-1-2-4-11-22/h5-7,16H,1-4,8-15H2
InChIKeyZDLVWXCTVHHHDY-UHFFFAOYSA-N
MW402.96 g/mol
LogP3.90
Rot. Bonds5

About 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane

1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane (PubChem CID 50848099) has the molecular formula C19H28ClFN2O2S and a molecular weight of 402.96 g/mol. Its IUPAC name is 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane
PubChem CID50848099
Molecular FormulaC19H28ClFN2O2S
Molecular Weight402.96 g/mol
Exact Mass402.15
IUPAC Name1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane
SMILESO=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C19H28ClFN2O2S/c20-18-6-5-7-19(21)17(18)15-26(24,25)23-12-8-16(9-13-23)14-22-10-3-1-2-4-11-22/h5-7,16H,1-4,8-15H2
InChIKeyZDLVWXCTVHHHDY-UHFFFAOYSA-N
XLogP3.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.96
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655
[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]methanamine;hydrochloride
CID 119963921
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 92642656
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 92642670
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43908095
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 92802496
1-[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978430
[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 93487789
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92647044
1-(cyclopropylmethyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 61046329
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-ethylhexyl)piperidine-4-carboxamide
CID 133239597
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99959178

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane?
The IUPAC name of 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane (CID 50848099) is 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane?
The canonical SMILES for 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane is O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane?
The InChIKey is ZDLVWXCTVHHHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN2O2S/c20-18-6-5-7-19(21)17(18)15-26(24,25)23-12-8-16(9-13-23)14-22-10-3-1-2-4-11-22/h5-7,16H,1-4,8-15H2.
What are the key properties of 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane?
1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane has a molecular weight of 402.96 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]azepane is sourced from PubChem (CID 50848099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).