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

C17H16FNO6S — CID 100503153

IUPACethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO6S/c1-2-23-17(20)10-19(13-5-8-15-16(9-13)25-11-24-15)26(21,22)14-6-3-12(18)4-7-14/h3-9H,2,10-11H2,1H3
InChIKeyCSWBBCOBHUJBOI-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.31
Rot. Bonds6

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

ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate (PubChem CID 100503153) has the molecular formula C17H16FNO6S and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
PubChem CID100503153
Molecular FormulaC17H16FNO6S
Molecular Weight381.38 g/mol
Exact Mass381.07
IUPAC Nameethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO6S/c1-2-23-17(20)10-19(13-5-8-15-16(9-13)25-11-24-15)26(21,22)14-6-3-12(18)4-7-14/h3-9H,2,10-11H2,1H3
InChIKeyCSWBBCOBHUJBOI-UHFFFAOYSA-N
XLogP2.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
ethyl 2-(4-chloro-N-(4-fluorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895637
ethyl 2-[1,3-benzodioxol-5-yl-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfonyl]amino]acetate
CID 53158152
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 100504093
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577
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
ethyl 2-(N-(3-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
CID 52689634
ethyl 2-(4-fluoro-N-[3-(trifluoromethyl)phenyl]sulfonylanilino)acetate
CID 52689632
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
CID 100518601

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate (CID 100503153) is ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate is CCOC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate?
The InChIKey is CSWBBCOBHUJBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO6S/c1-2-23-17(20)10-19(13-5-8-15-16(9-13)25-11-24-15)26(21,22)14-6-3-12(18)4-7-14/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate?
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate has a molecular weight of 381.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 100503153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).