3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide

C12H18FNO3S — CID 123330365

IUPAC3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide
SMILESCc1cccc(OCCCS(=O)(=O)N(C)C)c1F
InChIInChI=1S/C12H18FNO3S/c1-10-6-4-7-11(12(10)13)17-8-5-9-18(15,16)14(2)3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyLRLYADORXPUSOM-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.79
Rot. Bonds6

About 3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide

3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide (PubChem CID 123330365) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide
PubChem CID123330365
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide
SMILESCc1cccc(OCCCS(=O)(=O)N(C)C)c1F
InChIInChI=1S/C12H18FNO3S/c1-10-6-4-7-11(12(10)13)17-8-5-9-18(15,16)14(2)3/h4,6-7H,5,8-9H2,1-3H3
InChIKeyLRLYADORXPUSOM-UHFFFAOYSA-N
XLogP1.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
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-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide (CID 123330365) is 3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide is Cc1cccc(OCCCS(=O)(=O)N(C)C)c1F.
What is the InChIKey of 3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is LRLYADORXPUSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-10-6-4-7-11(12(10)13)17-8-5-9-18(15,16)14(2)3/h4,6-7H,5,8-9H2,1-3H3.
What are the key properties of 3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide?
3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 275.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-methylphenoxy)-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 123330365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).