methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate

C14H13NO6S2 — CID 100549320

IUPACmethyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1
InChIInChI=1S/C14H13NO6S2/c1-19-13(16)8-15(23(17,18)14-3-2-6-22-14)10-4-5-11-12(7-10)21-9-20-11/h2-7H,8-9H2,1H3
InChIKeyWDUZXGXSWVXIPL-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate

methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate (PubChem CID 100549320) has the molecular formula C14H13NO6S2 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
PubChem CID100549320
Molecular FormulaC14H13NO6S2
Molecular Weight355.39 g/mol
Exact Mass355.02
IUPAC Namemethyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1
InChIInChI=1S/C14H13NO6S2/c1-19-13(16)8-15(23(17,18)14-3-2-6-22-14)10-4-5-11-12(7-10)21-9-20-11/h2-7H,8-9H2,1H3
InChIKeyWDUZXGXSWVXIPL-UHFFFAOYSA-N
XLogP1.85
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(3,4-dimethoxy-N-thiophen-2-ylsulfonylanilino)acetate
CID 100548774
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate
CID 100548648
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-sulfonamide
CID 100550390
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
methyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 3312195
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
CID 100518601
ethyl 2-(4-methyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100547151
methyl 2-chloro-5-[(2-ethoxy-2-oxoethyl)-thiophen-2-ylsulfonylamino]benzoate
CID 100551525
methyl 2-[(2-methoxy-2-oxoethyl)-thiophen-2-ylsulfonylamino]benzoate
CID 100548327
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
methyl 2-(2-phenyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100551629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate?
The IUPAC name of methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate (CID 100549320) is methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate.
What is the SMILES notation for methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate?
The canonical SMILES for methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate is COC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1cccs1.
What is the InChIKey of methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate?
The InChIKey is WDUZXGXSWVXIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S2/c1-19-13(16)8-15(23(17,18)14-3-2-6-22-14)10-4-5-11-12(7-10)21-9-20-11/h2-7H,8-9H2,1H3.
What are the key properties of methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate?
methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate has a molecular weight of 355.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate is sourced from PubChem (CID 100549320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).