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

C29H30F3NO4S — CID 22768882

IUPACN,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(S(=O)(=O)c2c(Cc3cccc(C(F)(F)F)c3)oc3ccccc23)cc1
InChIInChI=1S/C29H30F3NO4S/c1-3-33(4-2)17-8-18-36-23-13-15-24(16-14-23)38(34,35)28-25-11-5-6-12-26(25)37-27(28)20-21-9-7-10-22(19-21)29(30,31)32/h5-7,9-16,19H,3-4,8,17-18,20H2,1-2H3
InChIKeyVOUZTDJLYSNVJO-UHFFFAOYSA-N
MW545.62 g/mol
LogP6.99
Rot. Bonds11

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

N,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine (PubChem CID 22768882) has the molecular formula C29H30F3NO4S and a molecular weight of 545.62 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
PubChem CID22768882
Molecular FormulaC29H30F3NO4S
Molecular Weight545.62 g/mol
Exact Mass545.18
IUPAC NameN,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(S(=O)(=O)c2c(Cc3cccc(C(F)(F)F)c3)oc3ccccc23)cc1
InChIInChI=1S/C29H30F3NO4S/c1-3-33(4-2)17-8-18-36-23-13-15-24(16-14-23)38(34,35)28-25-11-5-6-12-26(25)37-27(28)20-21-9-7-10-22(19-21)29(30,31)32/h5-7,9-16,19H,3-4,8,17-18,20H2,1-2H3
InChIKeyVOUZTDJLYSNVJO-UHFFFAOYSA-N
XLogP6.99
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 56.99
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-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine (CID 22768882) is N,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(S(=O)(=O)c2c(Cc3cccc(C(F)(F)F)c3)oc3ccccc23)cc1.
What is the InChIKey of N,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
The InChIKey is VOUZTDJLYSNVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4S/c1-3-33(4-2)17-8-18-36-23-13-15-24(16-14-23)38(34,35)28-25-11-5-6-12-26(25)37-27(28)20-21-9-7-10-22(19-21)29(30,31)32/h5-7,9-16,19H,3-4,8,17-18,20H2,1-2H3.
What are the key properties of N,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
N,N-diethyl-3-[4-[[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine has a molecular weight of 545.62 g/mol, XLogP of 6.99, 11 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-[[3-(trifluoromethyl)phenyl]methyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine is sourced from PubChem (CID 22768882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).