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

C22H26N2O7S — CID 55312176

IUPAC[1-[benzyl(methyl)amino]-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)Cc1ccccc1
InChIInChI=1S/C22H26N2O7S/c1-16(22(26)24(2)15-17-7-4-3-5-8-17)31-21(25)14-23-32(27,28)18-9-10-19-20(13-18)30-12-6-11-29-19/h3-5,7-10,13,16,23H,6,11-12,14-15H2,1-2H3
InChIKeyAJKRJWJWVPLADE-UHFFFAOYSA-N
MW462.52 g/mol
LogP1.72
Rot. Bonds8

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

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (PubChem CID 55312176) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
PubChem CID55312176
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[1-[benzyl(methyl)amino]-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)Cc1ccccc1
InChIInChI=1S/C22H26N2O7S/c1-16(22(26)24(2)15-17-7-4-3-5-8-17)31-21(25)14-23-32(27,28)18-9-10-19-20(13-18)30-12-6-11-29-19/h3-5,7-10,13,16,23H,6,11-12,14-15H2,1-2H3
InChIKeyAJKRJWJWVPLADE-UHFFFAOYSA-N
XLogP1.72
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55373201
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234512
[(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
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324218
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
CID 55998949
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 55351922
N-benzyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 42909960
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234535
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
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide
CID 34284353

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate (CID 55312176) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The canonical SMILES for [1-[benzyl(methyl)amino]-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)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
The InChIKey is AJKRJWJWVPLADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-16(22(26)24(2)15-17-7-4-3-5-8-17)31-21(25)14-23-32(27,28)18-9-10-19-20(13-18)30-12-6-11-29-19/h3-5,7-10,13,16,23H,6,11-12,14-15H2,1-2H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate has a molecular weight of 462.52 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate is sourced from PubChem (CID 55312176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).