methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate

C18H19NO6S2 — CID 100518601

IUPACmethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C18H19NO6S2/c1-23-18(20)12-19(13-3-8-16-17(11-13)25-10-9-24-16)27(21,22)15-6-4-14(26-2)5-7-15/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNYYYCEUOEVVCEC-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.55
Rot. Bonds6

About methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate

methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate (PubChem CID 100518601) has the molecular formula C18H19NO6S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
PubChem CID100518601
Molecular FormulaC18H19NO6S2
Molecular Weight409.49 g/mol
Exact Mass409.07
IUPAC Namemethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C18H19NO6S2/c1-23-18(20)12-19(13-3-8-16-17(11-13)25-10-9-24-16)27(21,22)15-6-4-14(26-2)5-7-15/h3-8,11H,9-10,12H2,1-2H3
InChIKeyNYYYCEUOEVVCEC-UHFFFAOYSA-N
XLogP2.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 1075732
methyl 2-[N-(4-methylsulfanylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetate
CID 100519172
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126032972
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517507
2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 100504093
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115232740
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
CID 100549320
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate
CID 53158166

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate (CID 100518601) is methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate is COC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate?
The InChIKey is NYYYCEUOEVVCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S2/c1-23-18(20)12-19(13-3-8-16-17(11-13)25-10-9-24-16)27(21,22)15-6-4-14(26-2)5-7-15/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate?
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate has a molecular weight of 409.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 100518601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).