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

C28H28F3NO4S — CID 22768868

IUPACN,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(S(=O)(=O)c2c(-c3ccc(C(F)(F)F)cc3)oc3ccccc23)cc1
InChIInChI=1S/C28H28F3NO4S/c1-3-32(4-2)18-7-19-35-22-14-16-23(17-15-22)37(33,34)27-24-8-5-6-9-25(24)36-26(27)20-10-12-21(13-11-20)28(29,30)31/h5-6,8-17H,3-4,7,18-19H2,1-2H3
InChIKeyQCPNOUPBVDVKQB-UHFFFAOYSA-N
MW531.60 g/mol
LogP7.06
Rot. Bonds10

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

N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine (PubChem CID 22768868) has the molecular formula C28H28F3NO4S and a molecular weight of 531.60 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
PubChem CID22768868
Molecular FormulaC28H28F3NO4S
Molecular Weight531.60 g/mol
Exact Mass531.17
IUPAC NameN,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc(S(=O)(=O)c2c(-c3ccc(C(F)(F)F)cc3)oc3ccccc23)cc1
InChIInChI=1S/C28H28F3NO4S/c1-3-32(4-2)18-7-19-35-22-14-16-23(17-15-22)37(33,34)27-24-8-5-6-9-25(24)36-26(27)20-10-12-21(13-11-20)28(29,30)31/h5-6,8-17H,3-4,7,18-19H2,1-2H3
InChIKeyQCPNOUPBVDVKQB-UHFFFAOYSA-N
XLogP7.06
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 57.06
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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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine
CID 10482717
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(2-propyl-1-benzofuran-3-yl)sulfonyl]phenoxy]propan-1-amine
CID 9985060
3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 10053661
1-[4-[(E)-3,3,3-trifluoro-1-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylprop-1-enyl]phenyl]ethanone;hydrochloride
CID 168281370
US10807982, Example 25
CID 122623704
5-(Benzenesulfonyl)-2-(4-fluorophenyl)-1-benzofuran
CID 11617280
2-(2-Fluorophenyl)-3-(4-methoxyphenylsulfonyl)benzofuran
CID 22768834
N,N-diethyl-3-[4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine
CID 22768851
3-(4-Hydroxyphenylsulfonyl)-2-(3-trifluoromethylbenzyl)benzofuran
CID 22768858
3-[4-(3-Diethylaminopropoxy)phenylsulfonyl]-2-(3-trifluoromethylbenzyl)benzofuran
CID 22768882
3-[4-(3-Diethylaminopropoxy)phenylsulfonyl]-2-(2-fluorophenyl)benzofuran
CID 22768888
3-(4-Methoxyphenylsulfonyl)-2-(3-trifluoromethylbenzyl)benzofuran
CID 22768889

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine (CID 22768868) is N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(S(=O)(=O)c2c(-c3ccc(C(F)(F)F)cc3)oc3ccccc23)cc1.
What is the InChIKey of N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
The InChIKey is QCPNOUPBVDVKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4S/c1-3-32(4-2)18-7-19-35-22-14-16-23(17-15-22)37(33,34)27-24-8-5-6-9-25(24)36-26(27)20-10-12-21(13-11-20)28(29,30)31/h5-6,8-17H,3-4,7,18-19H2,1-2H3.
What are the key properties of N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine?
N,N-diethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine has a molecular weight of 531.60 g/mol, XLogP of 7.06, 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-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-yl]sulfonyl]phenoxy]propan-1-amine is sourced from PubChem (CID 22768868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).