[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate

C17H18N2O7S2 — CID 43065296

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18N2O7S2/c1-11(26-15(20)10-18-28(22,23)16-3-2-8-27-16)17(21)19-12-4-5-13-14(9-12)25-7-6-24-13/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,19,21)
InChIKeyVPKWCRQQZHBALD-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.37
Rot. Bonds7

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate (PubChem CID 43065296) has the molecular formula C17H18N2O7S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
PubChem CID43065296
Molecular FormulaC17H18N2O7S2
Molecular Weight426.47 g/mol
Exact Mass426.06
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate
SMILESCC(OC(=O)CNS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18N2O7S2/c1-11(26-15(20)10-18-28(22,23)16-3-2-8-27-16)17(21)19-12-4-5-13-14(9-12)25-7-6-24-13/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,19,21)
InChIKeyVPKWCRQQZHBALD-UHFFFAOYSA-N
XLogP1.37
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(thiophen-2-ylsulfonylamino)acetate
CID 55705049
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 4652664
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 25340145
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7836890
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)propanamide
CID 40854998
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(4-bromobenzoyl)amino]acetate
CID 4856503
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885920
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 40854895
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2554104
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320597
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 4875391

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate (CID 43065296) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate is CC(OC(=O)CNS(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate?
The InChIKey is VPKWCRQQZHBALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S2/c1-11(26-15(20)10-18-28(22,23)16-3-2-8-27-16)17(21)19-12-4-5-13-14(9-12)25-7-6-24-13/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,19,21).
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate has a molecular weight of 426.47 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylsulfonylamino)acetate is sourced from PubChem (CID 43065296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).