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

C17H16FNO6S — CID 100504078

IUPACmethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO6S/c1-23-17(20)11-19(26(21,22)14-5-2-12(18)3-6-14)13-4-7-15-16(10-13)25-9-8-24-15/h2-7,10H,8-9,11H2,1H3
InChIKeyMTUYXAMQWZVZRN-UHFFFAOYSA-N
MW381.38 g/mol
LogP1.97
Rot. Bonds5

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

methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate (PubChem CID 100504078) has the molecular formula C17H16FNO6S and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
PubChem CID100504078
Molecular FormulaC17H16FNO6S
Molecular Weight381.38 g/mol
Exact Mass381.07
IUPAC Namemethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO6S/c1-23-17(20)11-19(26(21,22)14-5-2-12(18)3-6-14)13-4-7-15-16(10-13)25-9-8-24-15/h2-7,10H,8-9,11H2,1H3
InChIKeyMTUYXAMQWZVZRN-UHFFFAOYSA-N
XLogP1.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.97
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-methylsulfanylphenyl)sulfonylamino]acetate
CID 100518601
2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 100504093
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
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
N-[(2S)-butan-2-yl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetamide
CID 40645630
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43898329
methyl 2-(N-(4-fluorophenyl)sulfonyl-4-propoxyanilino)acetate
CID 50894823
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115232740
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133165103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate (CID 100504078) is methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate is COC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate?
The InChIKey is MTUYXAMQWZVZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO6S/c1-23-17(20)11-19(26(21,22)14-5-2-12(18)3-6-14)13-4-7-15-16(10-13)25-9-8-24-15/h2-7,10H,8-9,11H2,1H3.
What are the key properties of methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate?
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate has a molecular weight of 381.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 100504078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).