4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid

C20H21N3O8S — CID 7364162

IUPAC4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H21N3O8S/c24-17(9-11-19(26)27)21-13-1-3-15(4-2-13)23-32(30,31)16-7-5-14(6-8-16)22-18(25)10-12-20(28)29/h1-8,23H,9-12H2,(H,21,24)(H,22,25)(H,26,27)(H,28,29)
InChIKeyQXSTURLHKMCHDO-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.09
Rot. Bonds11

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

4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid (PubChem CID 7364162) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is 4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid
PubChem CID7364162
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Name4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1
InChIInChI=1S/C20H21N3O8S/c24-17(9-11-19(26)27)21-13-1-3-15(4-2-13)23-32(30,31)16-7-5-14(6-8-16)22-18(25)10-12-20(28)29/h1-8,23H,9-12H2,(H,21,24)(H,22,25)(H,26,27)(H,28,29)
InChIKeyQXSTURLHKMCHDO-UHFFFAOYSA-N
XLogP2.09
TPSA178.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(4-fluorophenyl)sulfamoyl]anilino]-4-oxobutanoic acid
CID 1010683
4-[4-(ethylsulfamoyl)anilino]-4-oxobutanoic acid
CID 60941281
4-(4-ethylsulfonylanilino)-4-oxobutanoic acid
CID 54867875
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 4581682
3-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 94830981
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
CID 2813400
5-[4-(ethylsulfamoyl)anilino]-5-oxopentanoic acid
CID 60941283
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
2-phenoxy-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 5157338
3-[4-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]phenyl]propanoic acid
CID 119252165

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid (CID 7364162) is 4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid?
The InChIKey is QXSTURLHKMCHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8S/c24-17(9-11-19(26)27)21-13-1-3-15(4-2-13)23-32(30,31)16-7-5-14(6-8-16)22-18(25)10-12-20(28)29/h1-8,23H,9-12H2,(H,21,24)(H,22,25)(H,26,27)(H,28,29).
What are the key properties of 4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid?
4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid has a molecular weight of 463.47 g/mol, XLogP of 2.09, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-carboxypropanoylamino)phenyl]sulfonylamino]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 7364162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).