3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate

C17H15FNO6S- — CID 9160397

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate
SMILESO=C([O-])c1ccc(F)c(S(=O)(=O)NCCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H16FNO6S/c18-13-3-2-12(17(20)21)10-16(13)26(22,23)19-6-5-11-1-4-14-15(9-11)25-8-7-24-14/h1-4,9-10,19H,5-8H2,(H,20,21)/p-1
InChIKeyWNCRCUZTXCJEJC-UHFFFAOYSA-M
MW380.37 g/mol
LogP0.48
Rot. Bonds6

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate (PubChem CID 9160397) has the molecular formula C17H15FNO6S- and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate
PubChem CID9160397
Molecular FormulaC17H15FNO6S-
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate
SMILESO=C([O-])c1ccc(F)c(S(=O)(=O)NCCc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H16FNO6S/c18-13-3-2-12(17(20)21)10-16(13)26(22,23)19-6-5-11-1-4-14-15(9-11)25-8-7-24-14/h1-4,9-10,19H,5-8H2,(H,20,21)/p-1
InChIKeyWNCRCUZTXCJEJC-UHFFFAOYSA-M
XLogP0.48
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
CID 9160469
3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate
CID 9160269
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 35327742
4-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 43008808
4-fluoro-3-(2-thiophen-2-ylethylsulfamoyl)benzoate
CID 9160250
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
4-fluoro-3-(2-methoxyethylsulfamoyl)benzoate
CID 9160422
N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
3,4-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 43008790
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 4524167
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate (CID 9160397) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate is O=C([O-])c1ccc(F)c(S(=O)(=O)NCCc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate?
The InChIKey is WNCRCUZTXCJEJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16FNO6S/c18-13-3-2-12(17(20)21)10-16(13)26(22,23)19-6-5-11-1-4-14-15(9-11)25-8-7-24-14/h1-4,9-10,19H,5-8H2,(H,20,21)/p-1.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate has a molecular weight of 380.37 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 9160397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).