4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid

C23H23NO4S — CID 126480744

IUPAC4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-17(2)16-24(21-12-8-20(9-13-21)23(25)26)29(27,28)22-14-10-19(11-15-22)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,25,26)
InChIKeyIUTLMSUDWYXCII-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.90
Rot. Bonds7

About 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid

4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid (PubChem CID 126480744) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid
PubChem CID126480744
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid
SMILESCC(C)CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H23NO4S/c1-17(2)16-24(21-12-8-20(9-13-21)23(25)26)29(27,28)22-14-10-19(11-15-22)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,25,26)
InChIKeyIUTLMSUDWYXCII-UHFFFAOYSA-N
XLogP4.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid (CID 126480744) is 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid is CC(C)CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid?
The InChIKey is IUTLMSUDWYXCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-17(2)16-24(21-12-8-20(9-13-21)23(25)26)29(27,28)22-14-10-19(11-15-22)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,25,26).
What are the key properties of 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid?
4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid has a molecular weight of 409.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylpropyl-(4-phenylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 126480744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).