(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate

C17H19NO5S — CID 37477531

IUPAC(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccccc2NC(C)=O)cc1C
InChIInChI=1S/C17H19NO5S/c1-4-22-16-10-9-14(11-12(16)2)24(20,21)23-17-8-6-5-7-15(17)18-13(3)19/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeyMHYLUNZUEUKIFL-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.12
Rot. Bonds6

About (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate

(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate (PubChem CID 37477531) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
PubChem CID37477531
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccccc2NC(C)=O)cc1C
InChIInChI=1S/C17H19NO5S/c1-4-22-16-10-9-14(11-12(16)2)24(20,21)23-17-8-6-5-7-15(17)18-13(3)19/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeyMHYLUNZUEUKIFL-UHFFFAOYSA-N
XLogP3.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
CID 26947578
(2-ethoxyphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39619436
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
4-ethoxy-3-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 4214214
N-(2-ethoxyphenyl)-2-[2-methyl-4-[(4-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 2712532
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
sodium 4-ethoxy-3-methylbenzenesulfonate
CID 112705045
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
N-(2-ethoxyphenyl)-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30259956

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate?
The IUPAC name of (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate (CID 37477531) is (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate.
What is the SMILES notation for (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate?
The canonical SMILES for (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate is CCOc1ccc(S(=O)(=O)Oc2ccccc2NC(C)=O)cc1C.
What is the InChIKey of (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate?
The InChIKey is MHYLUNZUEUKIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-4-22-16-10-9-14(11-12(16)2)24(20,21)23-17-8-6-5-7-15(17)18-13(3)19/h5-11H,4H2,1-3H3,(H,18,19).
What are the key properties of (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate?
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate has a molecular weight of 349.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate is sourced from PubChem (CID 37477531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).