[2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine

C14H20ClFN2O2S — CID 104969252

IUPAC[2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C14H20ClFN2O2S/c1-9-4-3-5-10(2)18(9)21(19,20)12-6-11(8-17)14(15)13(16)7-12/h6-7,9-10H,3-5,8,17H2,1-2H3/t9-,10+
InChIKeyZJJTWYMGWXQLMB-AOOOYVTPSA-N
MW334.84 g/mol
LogP2.89
Rot. Bonds3

About [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine

[2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine (PubChem CID 104969252) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine
PubChem CID104969252
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name[2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C14H20ClFN2O2S/c1-9-4-3-5-10(2)18(9)21(19,20)12-6-11(8-17)14(15)13(16)7-12/h6-7,9-10H,3-5,8,17H2,1-2H3/t9-,10+
InChIKeyZJJTWYMGWXQLMB-AOOOYVTPSA-N
XLogP2.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-chloro-5-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 81450845
[2-chloro-3-fluoro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 81457801
[2,5-dichloro-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]methanamine
CID 104969170
[2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 81458233
[2-chloro-3-fluoro-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 81452524
[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
CID 102971844
[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541465
3-(aminomethyl)-4-chloro-5-fluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 106088390
1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane
CID 81451021
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025568

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine?
The IUPAC name of [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine (CID 104969252) is [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine.
What is the SMILES notation for [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine?
The canonical SMILES for [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine?
The InChIKey is ZJJTWYMGWXQLMB-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-9-4-3-5-10(2)18(9)21(19,20)12-6-11(8-17)14(15)13(16)7-12/h6-7,9-10H,3-5,8,17H2,1-2H3/t9-,10+.
What are the key properties of [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine?
[2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine has a molecular weight of 334.84 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine is sourced from PubChem (CID 104969252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).