N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide

C17H24FNO3S — CID 134544143

IUPACN-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NCCCc1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C17H24FNO3S/c1-2-3-11-23(20,21)19-10-4-5-14-8-9-16(18)17(12-14)22-13-15-6-7-15/h2,8-9,12,15,19H,1,3-7,10-11,13H2
InChIKeyZBBRFKCXGAMECQ-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.04
Rot. Bonds11

About N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide

N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide (PubChem CID 134544143) has the molecular formula C17H24FNO3S and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide
PubChem CID134544143
Molecular FormulaC17H24FNO3S
Molecular Weight341.45 g/mol
Exact Mass341.15
IUPAC NameN-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NCCCc1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C17H24FNO3S/c1-2-3-11-23(20,21)19-10-4-5-14-8-9-16(18)17(12-14)22-13-15-6-7-15/h2,8-9,12,15,19H,1,3-7,10-11,13H2
InChIKeyZBBRFKCXGAMECQ-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide (CID 134544143) is N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)NCCCc1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide?
The InChIKey is ZBBRFKCXGAMECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3S/c1-2-3-11-23(20,21)19-10-4-5-14-8-9-16(18)17(12-14)22-13-15-6-7-15/h2,8-9,12,15,19H,1,3-7,10-11,13H2.
What are the key properties of N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide?
N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide has a molecular weight of 341.45 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 134544143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).