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

C25H26ClNO6S — CID 126480829

IUPAC4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO6S/c1-15(2)14-27(18-5-10-22(25(29)30)23(28)13-18)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)
InChIKeyBQOXGDSIGCZKCK-UHFFFAOYSA-N
MW504.00 g/mol
LogP6.00
Rot. Bonds8

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

4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (PubChem CID 126480829) has the molecular formula C25H26ClNO6S and a molecular weight of 504.00 g/mol. Its IUPAC name is 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
PubChem CID126480829
Molecular FormulaC25H26ClNO6S
Molecular Weight504.00 g/mol
Exact Mass503.12
IUPAC Name4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO6S/c1-15(2)14-27(18-5-10-22(25(29)30)23(28)13-18)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)
InChIKeyBQOXGDSIGCZKCK-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (CID 126480829) is 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[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(C(=O)O)c(O)c3)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The InChIKey is BQOXGDSIGCZKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6S/c1-15(2)14-27(18-5-10-22(25(29)30)23(28)13-18)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 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
4-[[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 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 126480829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).