methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate

C26H22N2O6S — CID 168860688

IUPACmethyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)ccc1NC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C26H22N2O6S/c1-17-7-12-22(13-8-17)35(31,32)34-21-11-14-24(23(16-21)25(29)33-2)28-26(30)27-20-10-9-18-5-3-4-6-19(18)15-20/h3-16H,1-2H3,(H2,27,28,30)
InChIKeyRKBGYVRPHAGVNF-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.35
Rot. Bonds6

About methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate

methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate (PubChem CID 168860688) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate
PubChem CID168860688
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Namemethyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)ccc1NC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C26H22N2O6S/c1-17-7-12-22(13-8-17)35(31,32)34-21-11-14-24(23(16-21)25(29)33-2)28-26(30)27-20-10-9-18-5-3-4-6-19(18)15-20/h3-16H,1-2H3,(H2,27,28,30)
InChIKeyRKBGYVRPHAGVNF-UHFFFAOYSA-N
XLogP5.35
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate?
The IUPAC name of methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate (CID 168860688) is methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate?
The canonical SMILES for methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate is COC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)ccc1NC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate?
The InChIKey is RKBGYVRPHAGVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-17-7-12-22(13-8-17)35(31,32)34-21-11-14-24(23(16-21)25(29)33-2)28-26(30)27-20-10-9-18-5-3-4-6-19(18)15-20/h3-16H,1-2H3,(H2,27,28,30).
What are the key properties of methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate?
methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate has a molecular weight of 490.54 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 168860688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).