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

C25H27NO6S — CID 126480761

IUPAC4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCc1cc(C)cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)c1
InChIInChI=1S/C25H27NO6S/c1-16(2)15-26(19-5-10-23(25(28)29)24(27)14-19)33(30,31)22-8-6-20(7-9-22)32-21-12-17(3)11-18(4)13-21/h5-14,16,27H,15H2,1-4H3,(H,28,29)
InChIKeyDFOHXNPQCCFZNS-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.35
Rot. Bonds8

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

4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (PubChem CID 126480761) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
PubChem CID126480761
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Name4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
SMILESCc1cc(C)cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)c1
InChIInChI=1S/C25H27NO6S/c1-16(2)15-26(19-5-10-23(25(28)29)24(27)14-19)33(30,31)22-8-6-20(7-9-22)32-21-12-17(3)11-18(4)13-21/h5-14,16,27H,15H2,1-4H3,(H,28,29)
InChIKeyDFOHXNPQCCFZNS-UHFFFAOYSA-N
XLogP5.35
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
CID 135238746
methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate
CID 135251977
methyl 5-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoate
CID 126480845
2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
CID 86731598
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166402119
1-[4-[4-[4-[4-[4-[4-(3,5-dimethylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]-3,5-dimethylbenzene
CID 118474119
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155
4-(diethylsulfamoyl)-2-hydroxybenzoic acid
CID 23009711
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236555
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid (CID 126480761) is 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid is Cc1cc(C)cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)c1.
What is the InChIKey of 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
The InChIKey is DFOHXNPQCCFZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-16(2)15-26(19-5-10-23(25(28)29)24(27)14-19)33(30,31)22-8-6-20(7-9-22)32-21-12-17(3)11-18(4)13-21/h5-14,16,27H,15H2,1-4H3,(H,28,29).
What are the key properties of 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid?
4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid has a molecular weight of 469.56 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 126480761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).