[2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine

C13H18ClFN2O2S — CID 81458233

IUPAC[2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
SMILESCCC1CCCN1S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H18ClFN2O2S/c1-2-10-4-3-5-17(10)20(18,19)11-6-9(8-16)13(14)12(15)7-11/h6-7,10H,2-5,8,16H2,1H3
InChIKeyXFDIFGSYWJYJKP-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.50
Rot. Bonds4

About [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine

[2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine (PubChem CID 81458233) has the molecular formula C13H18ClFN2O2S and a molecular weight of 320.82 g/mol. Its IUPAC name is [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
PubChem CID81458233
Molecular FormulaC13H18ClFN2O2S
Molecular Weight320.82 g/mol
Exact Mass320.08
IUPAC Name[2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine
SMILESCCC1CCCN1S(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C13H18ClFN2O2S/c1-2-10-4-3-5-17(10)20(18,19)11-6-9(8-16)13(14)12(15)7-11/h6-7,10H,2-5,8,16H2,1H3
InChIKeyXFDIFGSYWJYJKP-UHFFFAOYSA-N
XLogP2.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[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
[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
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4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 104688737
[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541465
2-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 113288410
1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-2-methylazepane
CID 81451021
1-(3-chlorophenyl)sulfonyl-2-ethylpyrrolidine
CID 110604704
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988722
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124573759
[1-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperidin-2-yl]methanol
CID 63288078

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine?
The IUPAC name of [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine (CID 81458233) is [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine.
What is the SMILES notation for [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine?
The canonical SMILES for [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine is CCC1CCCN1S(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine?
The InChIKey is XFDIFGSYWJYJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S/c1-2-10-4-3-5-17(10)20(18,19)11-6-9(8-16)13(14)12(15)7-11/h6-7,10H,2-5,8,16H2,1H3.
What are the key properties of [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine?
[2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine has a molecular weight of 320.82 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(2-ethylpyrrolidin-1-yl)sulfonyl-3-fluorophenyl]methanamine is sourced from PubChem (CID 81458233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).