2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid

C17H17NO6S — CID 58392603

IUPAC2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(C)c2)cc1
InChIInChI=1S/C17H17NO6S/c1-11-3-6-14(7-4-11)25(22,23)24-10-16(19)18-13-5-8-15(17(20)21)12(2)9-13/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHPIBTHRDTKEYGC-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.35
Rot. Bonds6

About 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid

2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid (PubChem CID 58392603) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid
PubChem CID58392603
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(C)c2)cc1
InChIInChI=1S/C17H17NO6S/c1-11-3-6-14(7-4-11)25(22,23)24-10-16(19)18-13-5-8-15(17(20)21)12(2)9-13/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHPIBTHRDTKEYGC-UHFFFAOYSA-N
XLogP2.35
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid?
The IUPAC name of 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid (CID 58392603) is 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid?
The canonical SMILES for 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid is Cc1ccc(S(=O)(=O)OCC(=O)Nc2ccc(C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid?
The InChIKey is HPIBTHRDTKEYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-11-3-6-14(7-4-11)25(22,23)24-10-16(19)18-13-5-8-15(17(20)21)12(2)9-13/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid?
2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid has a molecular weight of 363.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-(4-methylphenyl)sulfonyloxyacetyl]amino]benzoic acid is sourced from PubChem (CID 58392603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).