2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid

C23H23NO6S — CID 126480754

IUPAC2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid
SMILESCC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H23NO6S/c1-16(2)15-24(17-8-13-21(23(26)27)22(25)14-17)31(28,29)20-11-9-19(10-12-20)30-18-6-4-3-5-7-18/h3-14,16,25H,15H2,1-2H3,(H,26,27)
InChIKeyJHTQTAIFWLPTNR-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.73
Rot. Bonds8

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

2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 126480754) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid
PubChem CID126480754
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid
SMILESCC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H23NO6S/c1-16(2)15-24(17-8-13-21(23(26)27)22(25)14-17)31(28,29)20-11-9-19(10-12-20)30-18-6-4-3-5-7-18/h3-14,16,25H,15H2,1-2H3,(H,26,27)
InChIKeyJHTQTAIFWLPTNR-UHFFFAOYSA-N
XLogP4.73
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid (CID 126480754) is 2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid is CC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is JHTQTAIFWLPTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-16(2)15-24(17-8-13-21(23(26)27)22(25)14-17)31(28,29)20-11-9-19(10-12-20)30-18-6-4-3-5-7-18/h3-14,16,25H,15H2,1-2H3,(H,26,27).
What are the key properties of 2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid?
2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 441.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-methylpropyl-(4-phenoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 126480754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).