4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

C23H16BrNO6S — CID 126480821

IUPAC4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3cccc(Br)c3)cc2)c2ccccc2c1O
InChIInChI=1S/C23H16BrNO6S/c24-14-4-3-5-17(12-14)31-16-10-8-15(9-11-16)25-32(29,30)21-13-20(23(27)28)22(26)19-7-2-1-6-18(19)21/h1-13,25-26H,(H,27,28)
InChIKeyNRCLFNVQEKEPBV-UHFFFAOYSA-N
MW514.35 g/mol
LogP5.60
Rot. Bonds6

About 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 126480821) has the molecular formula C23H16BrNO6S and a molecular weight of 514.35 g/mol. Its IUPAC name is 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
PubChem CID126480821
Molecular FormulaC23H16BrNO6S
Molecular Weight514.35 g/mol
Exact Mass512.99
IUPAC Name4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3cccc(Br)c3)cc2)c2ccccc2c1O
InChIInChI=1S/C23H16BrNO6S/c24-14-4-3-5-17(12-14)31-16-10-8-15(9-11-16)25-32(29,30)21-13-20(23(27)28)22(26)19-7-2-1-6-18(19)21/h1-13,25-26H,(H,27,28)
InChIKeyNRCLFNVQEKEPBV-UHFFFAOYSA-N
XLogP5.60
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.35
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (CID 126480821) is 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)Nc2ccc(Oc3cccc(Br)c3)cc2)c2ccccc2c1O.
What is the InChIKey of 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is NRCLFNVQEKEPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO6S/c24-14-4-3-5-17(12-14)31-16-10-8-15(9-11-16)25-32(29,30)21-13-20(23(27)28)22(26)19-7-2-1-6-18(19)21/h1-13,25-26H,(H,27,28).
What are the key properties of 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 514.35 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-bromophenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 126480821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).