[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine

C13H18ClFN2O3S — CID 102971844

IUPAC[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
SMILESCOC1CCCN(S(=O)(=O)c2cc(F)c(Cl)c(CN)c2)C1
InChIInChI=1S/C13H18ClFN2O3S/c1-20-10-3-2-4-17(8-10)21(18,19)11-5-9(7-16)13(14)12(15)6-11/h5-6,10H,2-4,7-8,16H2,1H3
InChIKeyRTTKGJNDQOWTCS-UHFFFAOYSA-N
MW336.82 g/mol
LogP1.74
Rot. Bonds4

About [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine

[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine (PubChem CID 102971844) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
PubChem CID102971844
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
SMILESCOC1CCCN(S(=O)(=O)c2cc(F)c(Cl)c(CN)c2)C1
InChIInChI=1S/C13H18ClFN2O3S/c1-20-10-3-2-4-17(8-10)21(18,19)11-5-9(7-16)13(14)12(15)6-11/h5-6,10H,2-4,7-8,16H2,1H3
InChIKeyRTTKGJNDQOWTCS-UHFFFAOYSA-N
XLogP1.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541465
[2-chloro-3-fluoro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 81457801
[2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 81458233
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
[2-chloro-3-fluoro-5-(2-propan-2-ylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 81452524
[2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine
CID 104969252
[2-chloro-5-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 81450845
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771
2-[4-(3-methoxypiperidin-1-yl)sulfonylpyrazol-1-yl]ethanamine
CID 102971787
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methoxycyclopentyl)benzenesulfonamide
CID 106093102
1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine
CID 131915808

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine?
The IUPAC name of [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine (CID 102971844) is [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine.
What is the SMILES notation for [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine?
The canonical SMILES for [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine is COC1CCCN(S(=O)(=O)c2cc(F)c(Cl)c(CN)c2)C1.
What is the InChIKey of [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine?
The InChIKey is RTTKGJNDQOWTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-20-10-3-2-4-17(8-10)21(18,19)11-5-9(7-16)13(14)12(15)6-11/h5-6,10H,2-4,7-8,16H2,1H3.
What are the key properties of [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine?
[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine has a molecular weight of 336.82 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine is sourced from PubChem (CID 102971844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).