4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid

C28H24ClNO6S — CID 126480755

IUPAC4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
InChIInChI=1S/C28H24ClNO6S/c1-18-14-23(15-19(2)27(18)29)36-22-9-11-24(12-10-22)37(34,35)30(17-20-6-4-3-5-7-20)21-8-13-25(28(32)33)26(31)16-21/h3-16,31H,17H2,1-2H3,(H,32,33)
InChIKeyMHWCKPSUVMUWFL-UHFFFAOYSA-N
MW538.02 g/mol
LogP6.55
Rot. Bonds8

About 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid

4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid (PubChem CID 126480755) has the molecular formula C28H24ClNO6S and a molecular weight of 538.02 g/mol. Its IUPAC name is 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid
PubChem CID126480755
Molecular FormulaC28H24ClNO6S
Molecular Weight538.02 g/mol
Exact Mass537.10
IUPAC Name4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
InChIInChI=1S/C28H24ClNO6S/c1-18-14-23(15-19(2)27(18)29)36-22-9-11-24(12-10-22)37(34,35)30(17-20-6-4-3-5-7-20)21-8-13-25(28(32)33)26(31)16-21/h3-16,31H,17H2,1-2H3,(H,32,33)
InChIKeyMHWCKPSUVMUWFL-UHFFFAOYSA-N
XLogP6.55
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[Benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480728
5-(4-(4-chloro-3,5-dimethylphenoxy)-N-isobutylphenyl-sulfonamido)-2-hydroxybenzoic acid
CID 126480766
4-[[4-(4-Chloro-3,5-dimethylphenoxy)phenyl]-(2-methylpropyl)sulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480820
3-(4-(4-chloro-3,5-dimethylphenoxy)-N-isobutylphenyl-sulfonamido)-2-hydroxybenzoic acid
CID 126480829
4-[[4-(4-Chloro-3,5-dimethylphenoxy)phenyl]-cyclopentylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 126480868
1-((4-(4-Chloro-3,5-dimethylphenoxy) phenyl) sulfonyl)-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 126480882
4-(4-(4-chloro-3,5-dimethylphenoxy)-N-isobutylphenyl-sulfonamido) benzoic acid
CID 126480734
3-(4-(4-chloro-3,5-dimethylphenoxy)-N-isobutylphenyl-sulfonamido) benzoic acid
CID 126480750
2-hydroxy-4-(N-isobutyl-4-phenoxyphenyl-sulfonamido) benzoic acid
CID 126480754
4-(4-(2,4-dichlorophenoxy)-N-isobutylphenyl-sulfonamido)-2-hydroxybenzoic acid
CID 126480760
4-(4-(3,5-dimethylphenoxy)-N-isobutylphenyl-sulfonamido)-2-hydroxybenzoic acid
CID 126480761
2-hydroxy-4-(N-isobutyl-4-(p-tolyloxy)phenyl-sulfonamido) benzoic acid
CID 126480889

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid (CID 126480755) is 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid is Cc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid?
The InChIKey is MHWCKPSUVMUWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO6S/c1-18-14-23(15-19(2)27(18)29)36-22-9-11-24(12-10-22)37(34,35)30(17-20-6-4-3-5-7-20)21-8-13-25(28(32)33)26(31)16-21/h3-16,31H,17H2,1-2H3,(H,32,33).
What are the key properties of 4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid?
4-[benzyl-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonylamino]-2-hydroxybenzoic acid has a molecular weight of 538.02 g/mol, XLogP of 6.55, 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]sulfonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 126480755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).