methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate

C16H14FNO6S — CID 100503125

IUPACmethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO6S/c1-22-16(19)9-18(12-4-7-14-15(8-12)24-10-23-14)25(20,21)13-5-2-11(17)3-6-13/h2-8H,9-10H2,1H3
InChIKeyLEOBLDSLCKKKRM-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.92
Rot. Bonds5

About methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate

methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate (PubChem CID 100503125) has the molecular formula C16H14FNO6S and a molecular weight of 367.35 g/mol. Its IUPAC name is methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
PubChem CID100503125
Molecular FormulaC16H14FNO6S
Molecular Weight367.35 g/mol
Exact Mass367.05
IUPAC Namemethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO6S/c1-22-16(19)9-18(12-4-7-14-15(8-12)24-10-23-14)25(20,21)13-5-2-11(17)3-6-13/h2-8H,9-10H2,1H3
InChIKeyLEOBLDSLCKKKRM-UHFFFAOYSA-N
XLogP1.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
CID 100518601
methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
CID 100549320
2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 100504093
methyl 2-(3,5-dichloro-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50892994
methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890869
methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100503773
methyl 2-(N-(4-fluorophenyl)sulfonyl-4-propoxyanilino)acetate
CID 50894823
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46772235
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate (CID 100503125) is methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate is COC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate?
The InChIKey is LEOBLDSLCKKKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO6S/c1-22-16(19)9-18(12-4-7-14-15(8-12)24-10-23-14)25(20,21)13-5-2-11(17)3-6-13/h2-8H,9-10H2,1H3.
What are the key properties of methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate?
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate has a molecular weight of 367.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 100503125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).