4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid

C19H19NO7S — CID 71859116

IUPAC4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(=O)CCC(=O)O)c2)cc1
InChIInChI=1S/C19H19NO7S/c1-2-27-19(24)13-6-8-16(9-7-13)28(25,26)20-15-5-3-4-14(12-15)17(21)10-11-18(22)23/h3-9,12,20H,2,10-11H2,1H3,(H,22,23)
InChIKeyQVNRWNOTTPSADF-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.71
Rot. Bonds9

About 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid

4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid (PubChem CID 71859116) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
PubChem CID71859116
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(=O)CCC(=O)O)c2)cc1
InChIInChI=1S/C19H19NO7S/c1-2-27-19(24)13-6-8-16(9-7-13)28(25,26)20-15-5-3-4-14(12-15)17(21)10-11-18(22)23/h3-9,12,20H,2,10-11H2,1H3,(H,22,23)
InChIKeyQVNRWNOTTPSADF-UHFFFAOYSA-N
XLogP2.71
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779
ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
CID 8823795
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 100694632
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
ethyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]benzoate
CID 100539948
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
CID 3950325
ethyl 4-[(3-ethoxycarbonylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623746
ethyl 3-[(3-fluoro-4-methoxyphenyl)sulfonylamino]benzoate
CID 28633152
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid (CID 71859116) is 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid is CCOC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(=O)CCC(=O)O)c2)cc1.
What is the InChIKey of 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid?
The InChIKey is QVNRWNOTTPSADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-2-27-19(24)13-6-8-16(9-7-13)28(25,26)20-15-5-3-4-14(12-15)17(21)10-11-18(22)23/h3-9,12,20H,2,10-11H2,1H3,(H,22,23).
What are the key properties of 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid?
4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid has a molecular weight of 405.43 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-ethoxycarbonylphenyl)sulfonylamino]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 71859116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).