N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine

C27H28FNO4S — CID 22768888

IUPACN,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(S(=O)(=O)c2c(-c3ccccc3F)oc3ccccc23)cc1
InChIInChI=1S/C27H28FNO4S/c1-3-29(4-2)18-9-19-32-20-14-16-21(17-15-20)34(30,31)27-23-11-6-8-13-25(23)33-26(27)22-10-5-7-12-24(22)28/h5-8,10-17H,3-4,9,18-19H2,1-2H3
InChIKeyFSYQBQGBFNZPSE-UHFFFAOYSA-N
MW481.59 g/mol
LogP6.18
Rot. Bonds10

About N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine

N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine (PubChem CID 22768888) has the molecular formula C27H28FNO4S and a molecular weight of 481.59 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
PubChem CID22768888
Molecular FormulaC27H28FNO4S
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC NameN,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(S(=O)(=O)c2c(-c3ccccc3F)oc3ccccc23)cc1
InChIInChI=1S/C27H28FNO4S/c1-3-29(4-2)18-9-19-32-20-14-16-21(17-15-20)34(30,31)27-23-11-6-8-13-25(23)33-26(27)22-10-5-7-12-24(22)28/h5-8,10-17H,3-4,9,18-19H2,1-2H3
InChIKeyFSYQBQGBFNZPSE-UHFFFAOYSA-N
XLogP6.18
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine (CID 22768888) is N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(S(=O)(=O)c2c(-c3ccccc3F)oc3ccccc23)cc1.
What is the InChIKey of N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
The InChIKey is FSYQBQGBFNZPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4S/c1-3-29(4-2)18-9-19-32-20-14-16-21(17-15-20)34(30,31)27-23-11-6-8-13-25(23)33-26(27)22-10-5-7-12-24(22)28/h5-8,10-17H,3-4,9,18-19H2,1-2H3.
What are the key properties of N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine has a molecular weight of 481.59 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[[2-(2-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine is sourced from PubChem (CID 22768888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).