2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid

C21H26N2O5S — CID 11316067

IUPAC2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)CNc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-13-23(14-4-2)29(27,28)17-11-9-16(10-12-17)20(24)15-22-19-8-6-5-7-18(19)21(25)26/h5-12,22H,3-4,13-15H2,1-2H3,(H,25,26)
InChIKeyKBUKVXQJOXULGM-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.49
Rot. Bonds11

About 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid

2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid (PubChem CID 11316067) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid
PubChem CID11316067
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)CNc2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-13-23(14-4-2)29(27,28)17-11-9-16(10-12-17)20(24)15-22-19-8-6-5-7-18(19)21(25)26/h5-12,22H,3-4,13-15H2,1-2H3,(H,25,26)
InChIKeyKBUKVXQJOXULGM-UHFFFAOYSA-N
XLogP3.49
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid (CID 11316067) is 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)CNc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid?
The InChIKey is KBUKVXQJOXULGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-13-23(14-4-2)29(27,28)17-11-9-16(10-12-17)20(24)15-22-19-8-6-5-7-18(19)21(25)26/h5-12,22H,3-4,13-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid?
2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid has a molecular weight of 418.52 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid is sourced from PubChem (CID 11316067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).