2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid

C23H28FNO7S — CID 174408638

IUPAC2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid
SMILESCCCCC(C(=O)O)N(CCC(=O)OCC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FNO7S/c1-3-5-6-21(23(27)28)25(16-15-22(26)31-4-2)33(29,30)20-13-11-19(12-14-20)32-18-9-7-17(24)8-10-18/h7-14,21H,3-6,15-16H2,1-2H3,(H,27,28)
InChIKeyKCVKJXHFZLEPPE-UHFFFAOYSA-N
MW481.54 g/mol
LogP4.21
Rot. Bonds13

About 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid

2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid (PubChem CID 174408638) has the molecular formula C23H28FNO7S and a molecular weight of 481.54 g/mol. Its IUPAC name is 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid
PubChem CID174408638
Molecular FormulaC23H28FNO7S
Molecular Weight481.54 g/mol
Exact Mass481.16
IUPAC Name2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid
SMILESCCCCC(C(=O)O)N(CCC(=O)OCC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H28FNO7S/c1-3-5-6-21(23(27)28)25(16-15-22(26)31-4-2)33(29,30)20-13-11-19(12-14-20)32-18-9-7-17(24)8-10-18/h7-14,21H,3-6,15-16H2,1-2H3,(H,27,28)
InChIKeyKCVKJXHFZLEPPE-UHFFFAOYSA-N
XLogP4.21
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate
CID 84557777
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
4-fluoro-N,N-dihexylbenzenesulfonamide
CID 3650162
ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
CID 3241642
ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate
CID 54547701
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133232342
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]prop-2-enoate
CID 140998101

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid?
The IUPAC name of 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid (CID 174408638) is 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid?
The canonical SMILES for 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid is CCCCC(C(=O)O)N(CCC(=O)OCC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid?
The InChIKey is KCVKJXHFZLEPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO7S/c1-3-5-6-21(23(27)28)25(16-15-22(26)31-4-2)33(29,30)20-13-11-19(12-14-20)32-18-9-7-17(24)8-10-18/h7-14,21H,3-6,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid?
2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid has a molecular weight of 481.54 g/mol, XLogP of 4.21, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 174408638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).