methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate

C16H13F2NO7S — CID 47062781

IUPACmethyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C16H13F2NO7S/c1-23-15(20)9-24-11-3-5-12(6-4-11)27(21,22)19-10-2-7-13-14(8-10)26-16(17,18)25-13/h2-8,19H,9H2,1H3
InChIKeyCTHVJYMSIGIFSZ-UHFFFAOYSA-N
MW401.34 g/mol
LogP2.36
Rot. Bonds6

About methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate

methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate (PubChem CID 47062781) has the molecular formula C16H13F2NO7S and a molecular weight of 401.34 g/mol. Its IUPAC name is methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate
PubChem CID47062781
Molecular FormulaC16H13F2NO7S
Molecular Weight401.34 g/mol
Exact Mass401.04
IUPAC Namemethyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C16H13F2NO7S/c1-23-15(20)9-24-11-3-5-12(6-4-11)27(21,22)19-10-2-7-13-14(8-10)26-16(17,18)25-13/h2-8,19H,9H2,1H3
InChIKeyCTHVJYMSIGIFSZ-UHFFFAOYSA-N
XLogP2.36
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenyl]acetamide
CID 8841631
methyl 2-[4-[(3-chloro-4-fluorophenyl)sulfamoyl]phenoxy]acetate
CID 1210695
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 8841643
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273738
ethyl 4-[[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylamino]benzoate
CID 1308869
2-chloro-5-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]benzoic acid
CID 25331541
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenoxy)acetamide
CID 7817876
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 5186215
methyl 2-[4-[(2-amino-4-methoxyphenyl)sulfamoyl]phenoxy]acetate
CID 51063876
2-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenoxy]acetic acid
CID 169440658
methyl 2-[4-(dimethylsulfamoyl)phenoxy]acetate
CID 47215115
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate (CID 47062781) is methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate?
The InChIKey is CTHVJYMSIGIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO7S/c1-23-15(20)9-24-11-3-5-12(6-4-11)27(21,22)19-10-2-7-13-14(8-10)26-16(17,18)25-13/h2-8,19H,9H2,1H3.
What are the key properties of methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate?
methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate has a molecular weight of 401.34 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfamoyl]phenoxy]acetate is sourced from PubChem (CID 47062781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).