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

C25H26ClNO6S — CID 135238746

IUPAC3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3cccc(C(=O)O)c3O)cc2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO6S/c1-15(2)14-27(22-7-5-6-21(24(22)28)25(29)30)34(31,32)20-10-8-18(9-11-20)33-19-12-16(3)23(26)17(4)13-19/h5-13,15,28H,14H2,1-4H3,(H,29,30)
InChIKeyXIBUPZHNSUKEMH-UHFFFAOYSA-N
MW504.00 g/mol
LogP6.00
Rot. Bonds8

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

3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (PubChem CID 135238746) has the molecular formula C25H26ClNO6S and a molecular weight of 504.00 g/mol. Its IUPAC name is 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
PubChem CID135238746
Molecular FormulaC25H26ClNO6S
Molecular Weight504.00 g/mol
Exact Mass503.12
IUPAC Name3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3cccc(C(=O)O)c3O)cc2)cc(C)c1Cl
InChIInChI=1S/C25H26ClNO6S/c1-15(2)14-27(22-7-5-6-21(24(22)28)25(29)30)34(31,32)20-10-8-18(9-11-20)33-19-12-16(3)23(26)17(4)13-19/h5-13,15,28H,14H2,1-4H3,(H,29,30)
InChIKeyXIBUPZHNSUKEMH-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

methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate
CID 135251977
4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
CID 126480761
2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride
CID 91353524
3-[benzenesulfonyl(2-methylpropyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 91386899
4-(4-chloro-3,5-dimethylphenoxy)benzenesulfonamide
CID 43175694
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166402119
ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate
CID 145232997
4-amino-N-(3-chlorophenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 123596862
methyl 3-[(2,4-dimethylphenyl)-(2-methylpropyl)sulfamoyl]benzoate
CID 86731584
4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid
CID 22621087
4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19219251
2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
CID 86731598

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (CID 135238746) is 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid is Cc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3cccc(C(=O)O)c3O)cc2)cc(C)c1Cl.
What is the InChIKey of 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The InChIKey is XIBUPZHNSUKEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO6S/c1-15(2)14-27(22-7-5-6-21(24(22)28)25(29)30)34(31,32)20-10-8-18(9-11-20)33-19-12-16(3)23(26)17(4)13-19/h5-13,15,28H,14H2,1-4H3,(H,29,30).
What are the key properties of 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
3-[[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 3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 135238746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).