1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine

C9H12FNO2S — CID 33780181

IUPAC2-[(4-fluorophenyl)methylsulfonyl]ethanamine
SMILESC1=CC(=CC=C1CS(=O)(=O)CCN)F
InChIInChI=1S/C9H12FNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,5-7,11H2
InChIKeyUHSKPURIOSJUSM-UHFFFAOYSA-N
MW217.26 g/mol
LogP0.30
Rot. Bonds4

About 1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine

1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine (PubChem CID 33780181) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfonyl]ethanamine.

Molecular Properties

Compound Name1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine
PubChem CID33780181
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name2-[(4-fluorophenyl)methylsulfonyl]ethanamine
SMILESC1=CC(=CC=C1CS(=O)(=O)CCN)F
InChIInChI=1S/C9H12FNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,5-7,11H2
InChIKeyUHSKPURIOSJUSM-UHFFFAOYSA-N
XLogP0.30
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity252

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine?
The IUPAC name of 1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine (CID 33780181) is 2-[(4-fluorophenyl)methylsulfonyl]ethanamine.
What is the SMILES notation for 1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine?
The canonical SMILES for 1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine is C1=CC(=CC=C1CS(=O)(=O)CCN)F.
What is the InChIKey of 1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine?
The InChIKey is UHSKPURIOSJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,5-7,11H2.
What are the key properties of 1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine?
1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine has a molecular weight of 217.26 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-{[(4-Fluorophenyl)methyl]sulfonyl}eth-2-ylamine is sourced from PubChem (CID 33780181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).