2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine

C14H13F2NO2S — CID 82359948

IUPAC2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine
SMILESNC(CS(=O)(=O)c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO2S/c15-12-7-6-10(8-13(12)16)14(17)9-20(18,19)11-4-2-1-3-5-11/h1-8,14H,9,17H2
InChIKeyZRQDYTQNNQROLO-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.44
Rot. Bonds4

About 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine

2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine (PubChem CID 82359948) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine
PubChem CID82359948
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine
SMILESNC(CS(=O)(=O)c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO2S/c15-12-7-6-10(8-13(12)16)14(17)9-20(18,19)11-4-2-1-3-5-11/h1-8,14H,9,17H2
InChIKeyZRQDYTQNNQROLO-UHFFFAOYSA-N
XLogP2.44
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine?
The IUPAC name of 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine (CID 82359948) is 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine?
The canonical SMILES for 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine is NC(CS(=O)(=O)c1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine?
The InChIKey is ZRQDYTQNNQROLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c15-12-7-6-10(8-13(12)16)14(17)9-20(18,19)11-4-2-1-3-5-11/h1-8,14H,9,17H2.
What are the key properties of 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine?
2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine has a molecular weight of 297.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 82359948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).