N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide

C17H26FNO3S — CID 134543518

IUPACN-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NCCc1ccc(F)c(OCC(C)(C)C)c1
InChIInChI=1S/C17H26FNO3S/c1-5-6-11-23(20,21)19-10-9-14-7-8-15(18)16(12-14)22-13-17(2,3)4/h5,7-8,12,19H,1,6,9-11,13H2,2-4H3
InChIKeyPOOABMBVJIYIQV-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.29
Rot. Bonds9

About N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide

N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide (PubChem CID 134543518) has the molecular formula C17H26FNO3S and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide
PubChem CID134543518
Molecular FormulaC17H26FNO3S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC NameN-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NCCc1ccc(F)c(OCC(C)(C)C)c1
InChIInChI=1S/C17H26FNO3S/c1-5-6-11-23(20,21)19-10-9-14-7-8-15(18)16(12-14)22-13-17(2,3)4/h5,7-8,12,19H,1,6,9-11,13H2,2-4H3
InChIKeyPOOABMBVJIYIQV-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide (CID 134543518) is N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)NCCc1ccc(F)c(OCC(C)(C)C)c1.
What is the InChIKey of N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide?
The InChIKey is POOABMBVJIYIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO3S/c1-5-6-11-23(20,21)19-10-9-14-7-8-15(18)16(12-14)22-13-17(2,3)4/h5,7-8,12,19H,1,6,9-11,13H2,2-4H3.
What are the key properties of N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide?
N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide has a molecular weight of 343.46 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,2-dimethylpropoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 134543518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).