N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride

C23H28ClF3N2O5S — CID 69400630

IUPACN-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1cc(C(=O)CCCCNCCc2ccccc2OC(F)(F)F)cc2c1OCC2.Cl
InChIInChI=1S/C23H27F3N2O5S.ClH/c1-27-34(30,31)21-15-18(14-17-10-13-32-22(17)21)19(29)7-4-5-11-28-12-9-16-6-2-3-8-20(16)33-23(24,25)26;/h2-3,6,8,14-15,27-28H,4-5,7,9-13H2,1H3;1H
InChIKeySXFOHDPDXVOYDM-UHFFFAOYSA-N
MW537.00 g/mol
LogP4.04
Rot. Bonds12

About N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride

N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride (PubChem CID 69400630) has the molecular formula C23H28ClF3N2O5S and a molecular weight of 537.00 g/mol. Its IUPAC name is N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
PubChem CID69400630
Molecular FormulaC23H28ClF3N2O5S
Molecular Weight537.00 g/mol
Exact Mass536.14
IUPAC NameN-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1cc(C(=O)CCCCNCCc2ccccc2OC(F)(F)F)cc2c1OCC2.Cl
InChIInChI=1S/C23H27F3N2O5S.ClH/c1-27-34(30,31)21-15-18(14-17-10-13-32-22(17)21)19(29)7-4-5-11-28-12-9-16-6-2-3-8-20(16)33-23(24,25)26;/h2-3,6,8,14-15,27-28H,4-5,7,9-13H2,1H3;1H
InChIKeySXFOHDPDXVOYDM-UHFFFAOYSA-N
XLogP4.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.00
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[7-(methylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]-5-oxopentyl]-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamic acid
CID 69400814
tert-butyl N-[5-oxo-5-[7-(propan-2-ylsulfamoyl)-2,3-dihydro-1-benzofuran-5-yl]pentyl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]carbamate
CID 58870462
6-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1H-indene-4-sulfinamide
CID 143451554
2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate
CID 91347000
7-[5-[2-(2-methoxyphenyl)ethylamino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
CID 139974709
6-[5-[2-(2-chlorophenyl)ethylamino]pentanoyl]-2,3-dihydro-1H-indene-4-sulfonamide;hydrochloride
CID 69416851
1-(2,3-dihydro-1-benzofuran-5-yl)-5-[2-(2-methoxyphenyl)ethyl-methylamino]pentan-1-one
CID 141068958
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-6-[(2-methoxyphenyl)methylamino]hexan-1-one
CID 141069011
3-(methylsulfamoyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34553753
3-amino-2-methyl-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]butanamide;hydrochloride
CID 120502341
tert-butyl N-[2-(2-methoxyphenyl)ethyl]-N-[5-oxo-5-(8-sulfinamoyl-3,4-dihydro-2H-chromen-6-yl)pentyl]carbamate
CID 142261001
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
The IUPAC name of N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride (CID 69400630) is N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
The canonical SMILES for N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride is CNS(=O)(=O)c1cc(C(=O)CCCCNCCc2ccccc2OC(F)(F)F)cc2c1OCC2.Cl.
What is the InChIKey of N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
The InChIKey is SXFOHDPDXVOYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5S.ClH/c1-27-34(30,31)21-15-18(14-17-10-13-32-22(17)21)19(29)7-4-5-11-28-12-9-16-6-2-3-8-20(16)33-23(24,25)26;/h2-3,6,8,14-15,27-28H,4-5,7,9-13H2,1H3;1H.
What are the key properties of N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride?
N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride has a molecular weight of 537.00 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[5-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pentanoyl]-2,3-dihydro-1-benzofuran-7-sulfonamide;hydrochloride is sourced from PubChem (CID 69400630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).