(2-acetamidophenyl) 4-methylbenzenesulfonate

C15H15NO4S — CID 572553

IUPAC(2-acetamidophenyl) 4-methylbenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H15NO4S/c1-11-7-9-13(10-8-11)21(18,19)20-15-6-4-3-5-14(15)16-12(2)17/h3-10H,1-2H3,(H,16,17)
InChIKeyZSLKQUSNWOUAAU-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.72
Rot. Bonds4

About (2-acetamidophenyl) 4-methylbenzenesulfonate

(2-acetamidophenyl) 4-methylbenzenesulfonate (PubChem CID 572553) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2-acetamidophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 4-methylbenzenesulfonate
PubChem CID572553
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name(2-acetamidophenyl) 4-methylbenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H15NO4S/c1-11-7-9-13(10-8-11)21(18,19)20-15-6-4-3-5-14(15)16-12(2)17/h3-10H,1-2H3,(H,16,17)
InChIKeyZSLKQUSNWOUAAU-UHFFFAOYSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.72
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

4-(Acetylamino)phenyl 2,4,6-trimethylbenzenesulfonate
CID 2269538
2-(Acetylamino)-4-chlorophenyl 4-methylbenzenesulfonate
CID 2294567
4-Acetamidobenzenesulfonic acid [2-(1-piperidinyl)phenyl] ester
CID 2812557
[4-(Cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 127045883
(2-Propan-2-ylphenyl) 4-(butanoylamino)benzenesulfonate
CID 145986970
[4-(Cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 155522133
[4-(Cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155560593
4-(Acetylamino)phenyl 2-methylbenzenesulfonate
CID 1734258
N-{[(2-methoxyphenyl)amino]carbonyl}-4-methylbenzenesulfonamide
CID 752305
(4-Acetamidophenyl) 2,4-dimethylbenzenesulfonate
CID 1745803
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)phenyl 4-methylbenzenesulfonate
CID 2925001
(2-Propan-2-ylphenyl) 4-(2,2-dimethylpropanoylamino)benzenesulfonate
CID 33144400

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-acetamidophenyl) 4-methylbenzenesulfonate (CID 572553) is (2-acetamidophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-acetamidophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-acetamidophenyl) 4-methylbenzenesulfonate is CC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2-acetamidophenyl) 4-methylbenzenesulfonate?
The InChIKey is ZSLKQUSNWOUAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-11-7-9-13(10-8-11)21(18,19)20-15-6-4-3-5-14(15)16-12(2)17/h3-10H,1-2H3,(H,16,17).
What are the key properties of (2-acetamidophenyl) 4-methylbenzenesulfonate?
(2-acetamidophenyl) 4-methylbenzenesulfonate has a molecular weight of 305.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 572553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).