[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

C23H27FN2O7S — CID 42988320

IUPAC[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCC(OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O7S/c1-15(17-5-7-18(24)8-6-17)26-23(28)16(2)33-22(27)4-3-11-25-34(29,30)19-9-10-20-21(14-19)32-13-12-31-20/h5-10,14-16,25H,3-4,11-13H2,1-2H3,(H,26,28)
InChIKeyNAZGJECVYSSILG-UHFFFAOYSA-N
MW494.54 g/mol
LogP2.46
Rot. Bonds10

About [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (PubChem CID 42988320) has the molecular formula C23H27FN2O7S and a molecular weight of 494.54 g/mol. Its IUPAC name is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
PubChem CID42988320
Molecular FormulaC23H27FN2O7S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
SMILESCC(OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O7S/c1-15(17-5-7-18(24)8-6-17)26-23(28)16(2)33-22(27)4-3-11-25-34(29,30)19-9-10-20-21(14-19)32-13-12-31-20/h5-10,14-16,25H,3-4,11-13H2,1-2H3,(H,26,28)
InChIKeyNAZGJECVYSSILG-UHFFFAOYSA-N
XLogP2.46
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
N-[4-[2-[(2R)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-oxobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 32686477
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 55463644
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41455072
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 39880816
(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-fluorophenoxy)propanamide
CID 94070197
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
CID 129421473
[1-[(2,3-dimethylcyclohexyl)amino]-1-oxopropan-2-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanoate
CID 22108969
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55322613
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 46476729
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 42988319

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The IUPAC name of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate (CID 42988320) is [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate.
What is the SMILES notation for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The canonical SMILES for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is CC(OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
The InChIKey is NAZGJECVYSSILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O7S/c1-15(17-5-7-18(24)8-6-17)26-23(28)16(2)33-22(27)4-3-11-25-34(29,30)19-9-10-20-21(14-19)32-13-12-31-20/h5-10,14-16,25H,3-4,11-13H2,1-2H3,(H,26,28).
What are the key properties of [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate?
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate has a molecular weight of 494.54 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate is sourced from PubChem (CID 42988320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).