5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid

C25H26ClNO6S — CID 126480766

IUPAC5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(O)c(C(=O)O)c3)cc2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO6S/c1-15(2)14-27(18-5-10-23(28)22(13-18)25(29)30)34(31,32)21-8-6-19(7-9-21)33-20-11-16(3)24(26)17(4)12-20/h5-13,15,28H,14H2,1-4H3,(H,29,30)
InChIKeyQVDQXTZYQIUQHH-UHFFFAOYSA-N
MW504.00 g/mol
LogP6.00
Rot. Bonds8

About 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid

5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (PubChem CID 126480766) has the molecular formula C25H26ClNO6S and a molecular weight of 504.00 g/mol. Its IUPAC name is 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
PubChem CID126480766
Molecular FormulaC25H26ClNO6S
Molecular Weight504.00 g/mol
Exact Mass503.12
IUPAC Name5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(O)c(C(=O)O)c3)cc2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO6S/c1-15(2)14-27(18-5-10-23(28)22(13-18)25(29)30)34(31,32)21-8-6-19(7-9-21)33-20-11-16(3)24(26)17(4)12-20/h5-13,15,28H,14H2,1-4H3,(H,29,30)
InChIKeyQVDQXTZYQIUQHH-UHFFFAOYSA-N
XLogP6.00
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.00
LogP ≤ 56.00
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
4-(N-benzyl-4-(4-chloro-3,5-dimethylphenoxy) phenyl-sulfonamido)-2-hydroxybenzoic acid
CID 126480755
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
4-(4-(3,5-dimethylphenoxy)-N-isobutylphenyl-sulfonamido)-2-hydroxybenzoic acid
CID 126480761
4-[[4-(4-Chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid
CID 135238745
4-[[4-(4-Chloro-3,5-dimethylphenoxy)phenyl]-cyclopenta-2,4-dien-1-ylsulfamoyl]-1-hydroxynaphthalene-2-carboxylic acid
CID 156022884
5-[(3-Cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxy-benzoic acid
CID 24780142

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (CID 126480766) is 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid is Cc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(O)c(C(=O)O)c3)cc2)cc(C)c1Cl.
What is the InChIKey of 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The InChIKey is QVDQXTZYQIUQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6S/c1-15(2)14-27(18-5-10-23(28)22(13-18)25(29)30)34(31,32)21-8-6-19(7-9-21)33-20-11-16(3)24(26)17(4)12-20/h5-13,15,28H,14H2,1-4H3,(H,29,30).
What are the key properties of 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid has a molecular weight of 504.00 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 126480766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).