1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine

C13H19FN2O3S — CID 103541366

IUPAC1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCC(OC)C2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c1-15-8-10-7-12(3-4-13(10)14)20(17,18)16-6-5-11(9-16)19-2/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyJWDCQCRINKPNGA-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.95
Rot. Bonds5

About 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine

1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine (PubChem CID 103541366) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
PubChem CID103541366
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCC(OC)C2)ccc1F
InChIInChI=1S/C13H19FN2O3S/c1-15-8-10-7-12(3-4-13(10)14)20(17,18)16-6-5-11(9-16)19-2/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyJWDCQCRINKPNGA-UHFFFAOYSA-N
XLogP0.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonyl-3-methylphenyl]-N-methylmethanamine
CID 103541437
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541465
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
N-[[4-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methyl]propan-1-amine
CID 103535331
N-[[3-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methyl]propan-2-amine
CID 103541326
2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine (CID 103541366) is 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CCC(OC)C2)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine?
The InChIKey is JWDCQCRINKPNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-15-8-10-7-12(3-4-13(10)14)20(17,18)16-6-5-11(9-16)19-2/h3-4,7,11,15H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine?
1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine has a molecular weight of 302.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine is sourced from PubChem (CID 103541366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).