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

C12H16ClFN2O3S — CID 103541465

IUPAC[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
SMILESCOC1CCN(S(=O)(=O)c2cc(F)c(Cl)c(CN)c2)C1
InChIInChI=1S/C12H16ClFN2O3S/c1-19-9-2-3-16(7-9)20(17,18)10-4-8(6-15)12(13)11(14)5-10/h4-5,9H,2-3,6-7,15H2,1H3
InChIKeyRKWIGPJHRMZKNV-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.35
Rot. Bonds4

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

[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine (PubChem CID 103541465) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is [2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
PubChem CID103541465
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
SMILESCOC1CCN(S(=O)(=O)c2cc(F)c(Cl)c(CN)c2)C1
InChIInChI=1S/C12H16ClFN2O3S/c1-19-9-2-3-16(7-9)20(17,18)10-4-8(6-15)12(13)11(14)5-10/h4-5,9H,2-3,6-7,15H2,1H3
InChIKeyRKWIGPJHRMZKNV-UHFFFAOYSA-N
XLogP1.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
CID 102971844
[2-chloro-3-fluoro-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 81457801
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 103541366
[2-chloro-5-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 81450845
[2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-3-fluorophenyl]methanamine
CID 104969252
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methoxycyclopentyl)benzenesulfonamide
CID 106093102
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine
CID 103541437
[2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
CID 81458233
1-[2-chloro-3-fluoro-5-(3-methylpyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 81457130
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
CID 81427396

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine?
The IUPAC name of [2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine (CID 103541465) is [2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine.
What is the SMILES notation for [2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine?
The canonical SMILES for [2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine is COC1CCN(S(=O)(=O)c2cc(F)c(Cl)c(CN)c2)C1.
What is the InChIKey of [2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine?
The InChIKey is RKWIGPJHRMZKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-19-9-2-3-16(7-9)20(17,18)10-4-8(6-15)12(13)11(14)5-10/h4-5,9H,2-3,6-7,15H2,1H3.
What are the key properties of [2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine?
[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine has a molecular weight of 322.79 g/mol, XLogP of 1.35, 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-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine is sourced from PubChem (CID 103541465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).