4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

C32H26ClNO6S — CID 126480728

IUPAC4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCc1cc(Oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIInChI=1S/C32H26ClNO6S/c1-20-16-25(17-21(2)30(20)33)40-24-14-12-23(13-15-24)34(19-22-8-4-3-5-9-22)41(38,39)29-18-28(32(36)37)31(35)27-11-7-6-10-26(27)29/h3-18,35H,19H2,1-2H3,(H,36,37)
InChIKeyQWMLIWOCYWXRDD-UHFFFAOYSA-N
MW588.08 g/mol
LogP7.70
Rot. Bonds8

About 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid

4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 126480728) has the molecular formula C32H26ClNO6S and a molecular weight of 588.08 g/mol. Its IUPAC name is 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
PubChem CID126480728
Molecular FormulaC32H26ClNO6S
Molecular Weight588.08 g/mol
Exact Mass587.12
IUPAC Name4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
SMILESCc1cc(Oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl
InChIInChI=1S/C32H26ClNO6S/c1-20-16-25(17-21(2)30(20)33)40-24-14-12-23(13-15-24)34(19-22-8-4-3-5-9-22)41(38,39)29-18-28(32(36)37)31(35)27-11-7-6-10-26(27)29/h3-18,35H,19H2,1-2H3,(H,36,37)
InChIKeyQWMLIWOCYWXRDD-UHFFFAOYSA-N
XLogP7.70
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid (CID 126480728) is 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is Cc1cc(Oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3cc(C(=O)O)c(O)c4ccccc34)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is QWMLIWOCYWXRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClNO6S/c1-20-16-25(17-21(2)30(20)33)40-24-14-12-23(13-15-24)34(19-22-8-4-3-5-9-22)41(38,39)29-18-28(32(36)37)31(35)27-11-7-6-10-26(27)29/h3-18,35H,19H2,1-2H3,(H,36,37).
What are the key properties of 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid?
4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 588.08 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 126480728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).