3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine

C12H18FNO2S — CID 64639830

IUPAC3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-10(2)14-8-3-9-17(15,16)12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyZJARXKBZBNQSMU-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.99
Rot. Bonds6

About 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine

3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine (PubChem CID 64639830) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine
PubChem CID64639830
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-10(2)14-8-3-9-17(15,16)12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyZJARXKBZBNQSMU-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine (CID 64639830) is 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine is CC(C)NCCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
The InChIKey is ZJARXKBZBNQSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-10(2)14-8-3-9-17(15,16)12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine?
3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 64639830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).