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

C26H26ClNO6S — CID 135238745

IUPAC4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(c3ccc(C(=O)O)c(O)c3)C3CCCC3)cc2)cc(C)c1Cl
InChIInChI=1S/C26H26ClNO6S/c1-16-13-21(14-17(2)25(16)27)34-20-8-10-22(11-9-20)35(32,33)28(18-5-3-4-6-18)19-7-12-23(26(30)31)24(29)15-19/h7-15,18,29H,3-6H2,1-2H3,(H,30,31)
InChIKeyCNSPAUQLEFAAPR-UHFFFAOYSA-N
MW516.02 g/mol
LogP6.29
Rot. Bonds7

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

4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid (PubChem CID 135238745) has the molecular formula C26H26ClNO6S and a molecular weight of 516.02 g/mol. Its IUPAC name is 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid
PubChem CID135238745
Molecular FormulaC26H26ClNO6S
Molecular Weight516.02 g/mol
Exact Mass515.12
IUPAC Name4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(c3ccc(C(=O)O)c(O)c3)C3CCCC3)cc2)cc(C)c1Cl
InChIInChI=1S/C26H26ClNO6S/c1-16-13-21(14-17(2)25(16)27)34-20-8-10-22(11-9-20)35(32,33)28(18-5-3-4-6-18)19-7-12-23(26(30)31)24(29)15-19/h7-15,18,29H,3-6H2,1-2H3,(H,30,31)
InChIKeyCNSPAUQLEFAAPR-UHFFFAOYSA-N
XLogP6.29
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 56.29
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-cyclopentylamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid (CID 135238745) is 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid is Cc1cc(Oc2ccc(S(=O)(=O)N(c3ccc(C(=O)O)c(O)c3)C3CCCC3)cc2)cc(C)c1Cl.
What is the InChIKey of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid?
The InChIKey is CNSPAUQLEFAAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6S/c1-16-13-21(14-17(2)25(16)27)34-20-8-10-22(11-9-20)35(32,33)28(18-5-3-4-6-18)19-7-12-23(26(30)31)24(29)15-19/h7-15,18,29H,3-6H2,1-2H3,(H,30,31).
What are the key properties of 4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid?
4-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-cyclopentylamino]-2-hydroxybenzoic acid has a molecular weight of 516.02 g/mol, XLogP of 6.29, 7 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-cyclopentylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135238745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).