[3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine

C13H19FN2O2S — CID 28716401

IUPAC[3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine
SMILESNCc1ccc(F)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H19FN2O2S/c14-12-6-5-11(10-15)9-13(12)19(17,18)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2
InChIKeyAEJKFLBYRKYQQX-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.85
Rot. Bonds3

About [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine

[3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine (PubChem CID 28716401) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine
PubChem CID28716401
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name[3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine
SMILESNCc1ccc(F)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C13H19FN2O2S/c14-12-6-5-11(10-15)9-13(12)19(17,18)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2
InChIKeyAEJKFLBYRKYQQX-UHFFFAOYSA-N
XLogP1.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine?
The IUPAC name of [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine (CID 28716401) is [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine is NCc1ccc(F)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine?
The InChIKey is AEJKFLBYRKYQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c14-12-6-5-11(10-15)9-13(12)19(17,18)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2.
What are the key properties of [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine?
[3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine has a molecular weight of 286.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)-4-fluorophenyl]methanamine is sourced from PubChem (CID 28716401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).