2-anilinoethyl 4-methylbenzenesulfonate

C15H17NO3S — CID 6366279

IUPAC2-anilinoethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNc2ccccc2)cc1
InChIInChI=1S/C15H17NO3S/c1-13-7-9-15(10-8-13)20(17,18)19-12-11-16-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3
InChIKeyMUAUNBYVGHLRNE-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.81
Rot. Bonds6

About 2-anilinoethyl 4-methylbenzenesulfonate

2-anilinoethyl 4-methylbenzenesulfonate (PubChem CID 6366279) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-anilinoethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-anilinoethyl 4-methylbenzenesulfonate
PubChem CID6366279
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-anilinoethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNc2ccccc2)cc1
InChIInChI=1S/C15H17NO3S/c1-13-7-9-15(10-8-13)20(17,18)19-12-11-16-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3
InChIKeyMUAUNBYVGHLRNE-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.81
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'}

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Related Compounds

2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
CID 10544699
2-(4-methylanilino)ethyl methanesulfonate
CID 90045939
methyl 4-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylamino]benzoate
CID 126511568
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
2-diphenylphosphanylethyl 4-methylbenzenesulfonate
CID 174426962
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
6-(tritylamino)hexyl 4-methylbenzenesulfonate
CID 11562580
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
2-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 4-methylbenzenesulfonate
CID 87322056
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477

Frequently Asked Questions

What is the IUPAC name of 2-anilinoethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-anilinoethyl 4-methylbenzenesulfonate (CID 6366279) is 2-anilinoethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-anilinoethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-anilinoethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCNc2ccccc2)cc1.
What is the InChIKey of 2-anilinoethyl 4-methylbenzenesulfonate?
The InChIKey is MUAUNBYVGHLRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-13-7-9-15(10-8-13)20(17,18)19-12-11-16-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3.
What are the key properties of 2-anilinoethyl 4-methylbenzenesulfonate?
2-anilinoethyl 4-methylbenzenesulfonate has a molecular weight of 291.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinoethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 6366279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).