2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid

C24H25NO6S — CID 126480889

IUPAC2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid
SMILESCc1ccc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C24H25NO6S/c1-16(2)15-25(18-6-13-22(24(27)28)23(26)14-18)32(29,30)21-11-9-20(10-12-21)31-19-7-4-17(3)5-8-19/h4-14,16,26H,15H2,1-3H3,(H,27,28)
InChIKeyQTMZVIXXJPSIKG-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.04
Rot. Bonds8

About 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid

2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid (PubChem CID 126480889) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid
PubChem CID126480889
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Name2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid
SMILESCc1ccc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C24H25NO6S/c1-16(2)15-25(18-6-13-22(24(27)28)23(26)14-18)32(29,30)21-11-9-20(10-12-21)31-19-7-4-17(3)5-8-19/h4-14,16,26H,15H2,1-3H3,(H,27,28)
InChIKeyQTMZVIXXJPSIKG-UHFFFAOYSA-N
XLogP5.04
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid (CID 126480889) is 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid is Cc1ccc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc1.
What is the InChIKey of 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid?
The InChIKey is QTMZVIXXJPSIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-16(2)15-25(18-6-13-22(24(27)28)23(26)14-18)32(29,30)21-11-9-20(10-12-21)31-19-7-4-17(3)5-8-19/h4-14,16,26H,15H2,1-3H3,(H,27,28).
What are the key properties of 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid?
2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid has a molecular weight of 455.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 126480889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).