1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid

C24H19NO6S — CID 126480822

IUPAC1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid
SMILESCc1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc1
InChIInChI=1S/C24H19NO6S/c1-15-6-10-17(11-7-15)31-18-12-8-16(9-13-18)25-32(29,30)22-14-21(24(27)28)23(26)20-5-3-2-4-19(20)22/h2-14,25-26H,1H3,(H,27,28)
InChIKeyVMBIXOHMKNNCGS-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.15
Rot. Bonds6

About 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid

1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid (PubChem CID 126480822) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid
PubChem CID126480822
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC Name1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid
SMILESCc1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc1
InChIInChI=1S/C24H19NO6S/c1-15-6-10-17(11-7-15)31-18-12-8-16(9-13-18)25-32(29,30)22-14-21(24(27)28)23(26)20-5-3-2-4-19(20)22/h2-14,25-26H,1H3,(H,27,28)
InChIKeyVMBIXOHMKNNCGS-UHFFFAOYSA-N
XLogP5.15
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid?
The IUPAC name of 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid (CID 126480822) is 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid is Cc1ccc(Oc2ccc(NS(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc1.
What is the InChIKey of 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid?
The InChIKey is VMBIXOHMKNNCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6S/c1-15-6-10-17(11-7-15)31-18-12-8-16(9-13-18)25-32(29,30)22-14-21(24(27)28)23(26)20-5-3-2-4-19(20)22/h2-14,25-26H,1H3,(H,27,28).
What are the key properties of 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid?
1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid has a molecular weight of 449.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[[4-(4-methylphenoxy)phenyl]sulfamoyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 126480822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).