2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline

C11H16FNO3S — CID 3286265

IUPAC2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
SMILESCOCCCNc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C11H16FNO3S/c1-16-7-3-6-13-11-5-4-9(8-10(11)12)17(2,14)15/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyMETWHZWYXOVWDV-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.68
Rot. Bonds6

About 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline

2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline (PubChem CID 3286265) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline.

Molecular Properties

Compound Name2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
PubChem CID3286265
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline
SMILESCOCCCNc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C11H16FNO3S/c1-16-7-3-6-13-11-5-4-9(8-10(11)12)17(2,14)15/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyMETWHZWYXOVWDV-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline?
The IUPAC name of 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline (CID 3286265) is 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline.
What is the SMILES notation for 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline?
The canonical SMILES for 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline is COCCCNc1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline?
The InChIKey is METWHZWYXOVWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-16-7-3-6-13-11-5-4-9(8-10(11)12)17(2,14)15/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline?
2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline has a molecular weight of 261.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methoxypropyl)-4-methylsulfonylaniline is sourced from PubChem (CID 3286265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).