[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

C26H25FN2O7S — CID 98364034

IUPAC[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1
InChIInChI=1S/C26H25FN2O7S/c1-16(29-37(32,33)23-10-8-22(9-11-23)28-17(2)30)25(31)34-14-19-12-21(27)13-20-15-35-26(36-24(19)20)18-6-4-3-5-7-18/h3-13,16,26,29H,14-15H2,1-2H3,(H,28,30)/t16-,26-/m0/s1
InChIKeyQZYBELAGAWTLSS-QMTYFTJSSA-N
MW528.56 g/mol
LogP3.80
Rot. Bonds8

About [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 98364034) has the molecular formula C26H25FN2O7S and a molecular weight of 528.56 g/mol. Its IUPAC name is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID98364034
Molecular FormulaC26H25FN2O7S
Molecular Weight528.56 g/mol
Exact Mass528.14
IUPAC Name[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1
InChIInChI=1S/C26H25FN2O7S/c1-16(29-37(32,33)23-10-8-22(9-11-23)28-17(2)30)25(31)34-14-19-12-21(27)13-20-15-35-26(36-24(19)20)18-6-4-3-5-7-18/h3-13,16,26,29H,14-15H2,1-2H3,(H,28,30)/t16-,26-/m0/s1
InChIKeyQZYBELAGAWTLSS-QMTYFTJSSA-N
XLogP3.80
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2R)-2-benzamidopropanoate
CID 2568116
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-(2-fluorophenyl)acetate
CID 8661298
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
CID 7890823
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2535668
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 2-nitrobenzoate
CID 9454718
(2-ethoxyphenyl)methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842049
1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842063
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
CID 55326624
[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40942087
naphthalen-1-ylmethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936257

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 98364034) is [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1.
What is the InChIKey of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is QZYBELAGAWTLSS-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H25FN2O7S/c1-16(29-37(32,33)23-10-8-22(9-11-23)28-17(2)30)25(31)34-14-19-12-21(27)13-20-15-35-26(36-24(19)20)18-6-4-3-5-7-18/h3-13,16,26,29H,14-15H2,1-2H3,(H,28,30)/t16-,26-/m0/s1.
What are the key properties of [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 528.56 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 98364034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).