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

C25H26ClNO5S — CID 126480750

IUPAC3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3cccc(C(=O)O)c3)cc2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO5S/c1-16(2)15-27(20-7-5-6-19(14-20)25(28)29)33(30,31)23-10-8-21(9-11-23)32-22-12-17(3)24(26)18(4)13-22/h5-14,16H,15H2,1-4H3,(H,28,29)
InChIKeyFGRMCSLYKQZQLA-UHFFFAOYSA-N
MW488.01 g/mol
LogP6.30
Rot. Bonds8

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

3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid (PubChem CID 126480750) has the molecular formula C25H26ClNO5S and a molecular weight of 488.01 g/mol. Its IUPAC name is 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid
PubChem CID126480750
Molecular FormulaC25H26ClNO5S
Molecular Weight488.01 g/mol
Exact Mass487.12
IUPAC Name3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3cccc(C(=O)O)c3)cc2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO5S/c1-16(2)15-27(20-7-5-6-19(14-20)25(28)29)33(30,31)23-10-8-21(9-11-23)32-22-12-17(3)24(26)18(4)13-22/h5-14,16H,15H2,1-4H3,(H,28,29)
InChIKeyFGRMCSLYKQZQLA-UHFFFAOYSA-N
XLogP6.30
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid (CID 126480750) is 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid is Cc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3cccc(C(=O)O)c3)cc2)cc(C)c1Cl.
What is the InChIKey of 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid?
The InChIKey is FGRMCSLYKQZQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5S/c1-16(2)15-27(20-7-5-6-19(14-20)25(28)29)33(30,31)23-10-8-21(9-11-23)32-22-12-17(3)24(26)18(4)13-22/h5-14,16H,15H2,1-4H3,(H,28,29).
What are the key properties of 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid?
3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid has a molecular weight of 488.01 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 126480750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).