methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide

C17H21NO4S — CID 158325152

IUPACmethyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H11NO.C8H10O3S/c1-7-3-5-9(6-4-7)10-8(2)11;1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3,(H,10,11);3-6H,1-2H3
InChIKeyGPHVWVAPIWYWPT-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.28
Rot. Bonds3

About methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide

methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide (PubChem CID 158325152) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Namemethyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
PubChem CID158325152
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namemethyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H11NO.C8H10O3S/c1-7-3-5-9(6-4-7)10-8(2)11;1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3,(H,10,11);3-6H,1-2H3
InChIKeyGPHVWVAPIWYWPT-UHFFFAOYSA-N
XLogP3.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
N-(4-methylphenyl)acetamide
CID 7684
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
ethyl 4-acetamidobenzenesulfonate
CID 91726392
methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123189311
N-[4-[[4-(4-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986068
methyl 4-benzamidobenzenesulfonate
CID 141379747
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
N-(4-acetamidophenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 5125131

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide?
The IUPAC name of methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide (CID 158325152) is methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide.
What is the SMILES notation for methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide?
The canonical SMILES for methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide is CC(=O)Nc1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide?
The InChIKey is GPHVWVAPIWYWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C8H10O3S/c1-7-3-5-9(6-4-7)10-8(2)11;1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3,(H,10,11);3-6H,1-2H3.
What are the key properties of methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide?
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide has a molecular weight of 335.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide is sourced from PubChem (CID 158325152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).