2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid

C18H21NO5S — CID 126480894

IUPAC2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C18H21NO5S/c1-12(2)11-19(14-6-9-16(18(21)22)17(20)10-14)25(23,24)15-7-4-13(3)5-8-15/h4-10,12,20H,11H2,1-3H3,(H,21,22)
InChIKeyOFHQKXOJVVPPJN-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.25
Rot. Bonds6

About 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid

2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid (PubChem CID 126480894) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid
PubChem CID126480894
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C18H21NO5S/c1-12(2)11-19(14-6-9-16(18(21)22)17(20)10-14)25(23,24)15-7-4-13(3)5-8-15/h4-10,12,20H,11H2,1-3H3,(H,21,22)
InChIKeyOFHQKXOJVVPPJN-UHFFFAOYSA-N
XLogP3.25
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid (CID 126480894) is 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(C(=O)O)c(O)c2)cc1.
What is the InChIKey of 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid?
The InChIKey is OFHQKXOJVVPPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12(2)11-19(14-6-9-16(18(21)22)17(20)10-14)25(23,24)15-7-4-13(3)5-8-15/h4-10,12,20H,11H2,1-3H3,(H,21,22).
What are the key properties of 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid?
2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 126480894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).