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

C16H14FNO6S — CID 100504093

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO6S/c17-11-1-4-13(5-2-11)25(21,22)18(10-16(19)20)12-3-6-14-15(9-12)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyHMJQARSYCXMEKE-UHFFFAOYSA-N
MW367.35 g/mol
LogP1.88
Rot. Bonds5

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

2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid (PubChem CID 100504093) has the molecular formula C16H14FNO6S and a molecular weight of 367.35 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
PubChem CID100504093
Molecular FormulaC16H14FNO6S
Molecular Weight367.35 g/mol
Exact Mass367.05
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
SMILESO=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H14FNO6S/c17-11-1-4-13(5-2-11)25(21,22)18(10-16(19)20)12-3-6-14-15(9-12)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,20)
InChIKeyHMJQARSYCXMEKE-UHFFFAOYSA-N
XLogP1.88
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
methyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503125
ethyl 2-[1,3-benzodioxol-5-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100503153
4-[carboxymethyl-(4-fluorophenyl)sulfonylamino]benzoic acid
CID 50894343
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)sulfonylamino]acetate
CID 100518601
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-[(4-methylphenyl)methyl]acetamide
CID 1006651
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(2-methylphenyl)acetamide
CID 1075546
N-[(4-chlorophenyl)methyl]-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-methylacetamide
CID 99950865
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746399
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132642823
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113156578

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid (CID 100504093) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid is O=C(O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid?
The InChIKey is HMJQARSYCXMEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO6S/c17-11-1-4-13(5-2-11)25(21,22)18(10-16(19)20)12-3-6-14-15(9-12)24-8-7-23-14/h1-6,9H,7-8,10H2,(H,19,20).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid?
2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid has a molecular weight of 367.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 100504093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).