(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C22H18FNO6S — CID 25048762

IUPAC(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H18FNO6S/c23-17-5-1-15(2-6-17)14-30-22(25)16-3-7-18(8-4-16)24-31(26,27)19-9-10-20-21(13-19)29-12-11-28-20/h1-10,13,24H,11-12,14H2
InChIKeyJCWANSKTPWOMEG-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.75
Rot. Bonds6

About (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 25048762) has the molecular formula C22H18FNO6S and a molecular weight of 443.45 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID25048762
Molecular FormulaC22H18FNO6S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H18FNO6S/c23-17-5-1-15(2-6-17)14-30-22(25)16-3-7-18(8-4-16)24-31(26,27)19-9-10-20-21(13-19)29-12-11-28-20/h1-10,13,24H,11-12,14H2
InChIKeyJCWANSKTPWOMEG-UHFFFAOYSA-N
XLogP3.75
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cyanophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578376
benzyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzoate
CID 35451662
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25036611
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4588677
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 29169339
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2407774
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25044528
2-(2-acetylphenoxy)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16578421
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 25048762) is (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is O=C(OCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is JCWANSKTPWOMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO6S/c23-17-5-1-15(2-6-17)14-30-22(25)16-3-7-18(8-4-16)24-31(26,27)19-9-10-20-21(13-19)29-12-11-28-20/h1-10,13,24H,11-12,14H2.
What are the key properties of (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 443.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 25048762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).