1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine

C13H17ClFNO3S — CID 131915808

IUPAC1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H17ClFNO3S/c1-19-12-3-2-6-16(8-12)20(17,18)9-10-4-5-11(14)7-13(10)15/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyQUNMYRWNYMWVGY-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.42
Rot. Bonds4

About 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine

1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine (PubChem CID 131915808) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine
PubChem CID131915808
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H17ClFNO3S/c1-19-12-3-2-6-16(8-12)20(17,18)9-10-4-5-11(14)7-13(10)15/h4-5,7,12H,2-3,6,8-9H2,1H3
InChIKeyQUNMYRWNYMWVGY-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969102
1-[(2,4-difluorophenyl)methylsulfonyl]piperidin-3-ol
CID 110018860
[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
CID 102971844
3-chloro-4-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine
CID 122243535
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
1-[[4-(chloromethyl)phenyl]methylsulfonyl]-3-methoxypyrrolidine
CID 103541220
1-(4-chloro-2-fluorophenyl)-N-[[1-(2-methoxyethyl)piperidin-3-yl]methyl]methanesulfonamide
CID 131915097
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane
CID 121146847
1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969073
(3R)-N-cyclopentyl-1-[(2,4-dichlorophenyl)methylsulfonyl]-N-methylpiperidine-3-carboxamide
CID 28580447

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine (CID 131915808) is 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine is COC1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine?
The InChIKey is QUNMYRWNYMWVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-19-12-3-2-6-16(8-12)20(17,18)9-10-4-5-11(14)7-13(10)15/h4-5,7,12H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine?
1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine has a molecular weight of 321.80 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine is sourced from PubChem (CID 131915808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).