3-acetamidopropyl 4-methylbenzenesulfonate

C12H17NO4S — CID 134304469

IUPAC3-acetamidopropyl 4-methylbenzenesulfonate
SMILESCC(=O)NCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-10-4-6-12(7-5-10)18(15,16)17-9-3-8-13-11(2)14/h4-7H,3,8-9H2,1-2H3,(H,13,14)
InChIKeyYWISPNGRJRMOON-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.23
Rot. Bonds6

About 3-acetamidopropyl 4-methylbenzenesulfonate

3-acetamidopropyl 4-methylbenzenesulfonate (PubChem CID 134304469) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-acetamidopropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-acetamidopropyl 4-methylbenzenesulfonate
PubChem CID134304469
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-acetamidopropyl 4-methylbenzenesulfonate
SMILESCC(=O)NCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17NO4S/c1-10-4-6-12(7-5-10)18(15,16)17-9-3-8-13-11(2)14/h4-7H,3,8-9H2,1-2H3,(H,13,14)
InChIKeyYWISPNGRJRMOON-UHFFFAOYSA-N
XLogP1.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-acetamidopropyl 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

4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
acetamidomethyl 4-methylbenzenesulfonate
CID 142756617
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
[(1R)-1-deuterio-3-oxobutyl] 4-methylbenzenesulfonate
CID 25240668
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
CID 59014857
CID 59014857
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-acetamidopropyl 4-methylbenzenesulfonate (CID 134304469) is 3-acetamidopropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-acetamidopropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-acetamidopropyl 4-methylbenzenesulfonate is CC(=O)NCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-acetamidopropyl 4-methylbenzenesulfonate?
The InChIKey is YWISPNGRJRMOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-10-4-6-12(7-5-10)18(15,16)17-9-3-8-13-11(2)14/h4-7H,3,8-9H2,1-2H3,(H,13,14).
What are the key properties of 3-acetamidopropyl 4-methylbenzenesulfonate?
3-acetamidopropyl 4-methylbenzenesulfonate has a molecular weight of 271.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134304469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).