acetamidomethyl 4-methylbenzenesulfonate

C10H13NO4S — CID 142756617

IUPACacetamidomethyl 4-methylbenzenesulfonate
SMILESCC(=O)NCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H13NO4S/c1-8-3-5-10(6-4-8)16(13,14)15-7-11-9(2)12/h3-6H,7H2,1-2H3,(H,11,12)
InChIKeyQVWUSKCYOPXSNZ-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.79
Rot. Bonds4

About acetamidomethyl 4-methylbenzenesulfonate

acetamidomethyl 4-methylbenzenesulfonate (PubChem CID 142756617) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is acetamidomethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameacetamidomethyl 4-methylbenzenesulfonate
PubChem CID142756617
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Nameacetamidomethyl 4-methylbenzenesulfonate
SMILESCC(=O)NCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H13NO4S/c1-8-3-5-10(6-4-8)16(13,14)15-7-11-9(2)12/h3-6H,7H2,1-2H3,(H,11,12)
InChIKeyQVWUSKCYOPXSNZ-UHFFFAOYSA-N
XLogP0.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze acetamidomethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(3-chloro-2-oxopropyl) 4-methylbenzenesulfonate
CID 15642852
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291

Frequently Asked Questions

What is the IUPAC name of acetamidomethyl 4-methylbenzenesulfonate?
The IUPAC name of acetamidomethyl 4-methylbenzenesulfonate (CID 142756617) is acetamidomethyl 4-methylbenzenesulfonate.
What is the SMILES notation for acetamidomethyl 4-methylbenzenesulfonate?
The canonical SMILES for acetamidomethyl 4-methylbenzenesulfonate is CC(=O)NCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of acetamidomethyl 4-methylbenzenesulfonate?
The InChIKey is QVWUSKCYOPXSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-8-3-5-10(6-4-8)16(13,14)15-7-11-9(2)12/h3-6H,7H2,1-2H3,(H,11,12).
What are the key properties of acetamidomethyl 4-methylbenzenesulfonate?
acetamidomethyl 4-methylbenzenesulfonate has a molecular weight of 243.28 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetamidomethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 142756617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).