[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

C22H25FN2O7S — CID 55373201

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C22H25FN2O7S/c1-15(22(27)25(2)14-16-5-3-6-17(23)11-16)32-21(26)13-24-33(28,29)18-7-8-19-20(12-18)31-10-4-9-30-19/h3,5-8,11-12,15,24H,4,9-10,13-14H2,1-2H3
InChIKeyIHJHFGIVKNRICU-UHFFFAOYSA-N
MW480.51 g/mol
LogP1.86
Rot. Bonds8

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (PubChem CID 55373201) has the molecular formula C22H25FN2O7S and a molecular weight of 480.51 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
PubChem CID55373201
Molecular FormulaC22H25FN2O7S
Molecular Weight480.51 g/mol
Exact Mass480.14
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C22H25FN2O7S/c1-15(22(27)25(2)14-16-5-3-6-17(23)11-16)32-21(26)13-24-33(28,29)18-7-8-19-20(12-18)31-10-4-9-30-19/h3,5-8,11-12,15,24H,4,9-10,13-14H2,1-2H3
InChIKeyIHJHFGIVKNRICU-UHFFFAOYSA-N
XLogP1.86
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55312176
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
CID 55998949
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349310
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 29433378
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234512
N-[(3-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391407
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961629
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 41349723
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43028559
methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (CID 55373201) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is CC(OC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The InChIKey is IHJHFGIVKNRICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O7S/c1-15(22(27)25(2)14-16-5-3-6-17(23)11-16)32-21(26)13-24-33(28,29)18-7-8-19-20(12-18)31-10-4-9-30-19/h3,5-8,11-12,15,24H,4,9-10,13-14H2,1-2H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate has a molecular weight of 480.51 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is sourced from PubChem (CID 55373201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).