3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate

C15H11FNO6S- — CID 9160469

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
SMILESO=C([O-])c1ccc(F)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H12FNO6S/c16-11-3-2-10(15(18)19)6-14(11)24(20,21)17-7-9-1-4-12-13(5-9)23-8-22-12/h1-6,17H,7-8H2,(H,18,19)/p-1
InChIKeyIGBKIFAMPXDHJG-UHFFFAOYSA-M
MW352.32 g/mol
LogP0.40
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate (PubChem CID 9160469) has the molecular formula C15H11FNO6S- and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
PubChem CID9160469
Molecular FormulaC15H11FNO6S-
Molecular Weight352.32 g/mol
Exact Mass352.03
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate
SMILESO=C([O-])c1ccc(F)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H12FNO6S/c16-11-3-2-10(15(18)19)6-14(11)24(20,21)17-7-9-1-4-12-13(5-9)23-8-22-12/h1-6,17H,7-8H2,(H,18,19)/p-1
InChIKeyIGBKIFAMPXDHJG-UHFFFAOYSA-M
XLogP0.40
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylsulfamoyl]-4-fluorobenzoate
CID 9160397
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
N-(1,3-benzodioxol-5-ylmethyl)-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 3311691
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
CID 9160178
N-(1,3-benzodioxol-5-ylmethyl)-2-nitrobenzenesulfonamide
CID 591042
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
CID 1075102
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate (CID 9160469) is 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate is O=C([O-])c1ccc(F)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is IGBKIFAMPXDHJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12FNO6S/c16-11-3-2-10(15(18)19)6-14(11)24(20,21)17-7-9-1-4-12-13(5-9)23-8-22-12/h1-6,17H,7-8H2,(H,18,19)/p-1.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate?
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 352.32 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 9160469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).