(1-amino-2-phenylethyl) 4-methylbenzenesulfonate

C15H17NO3S — CID 56977431

IUPAC(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)Cc2ccccc2)cc1
InChIInChI=1S/C15H17NO3S/c1-12-7-9-14(10-8-12)20(17,18)19-15(16)11-13-5-3-2-4-6-13/h2-10,15H,11,16H2,1H3
InChIKeyHPHIKGLZDIMXNA-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.23
Rot. Bonds5

About (1-amino-2-phenylethyl) 4-methylbenzenesulfonate

(1-amino-2-phenylethyl) 4-methylbenzenesulfonate (PubChem CID 56977431) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (1-amino-2-phenylethyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
PubChem CID56977431
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(N)Cc2ccccc2)cc1
InChIInChI=1S/C15H17NO3S/c1-12-7-9-14(10-8-12)20(17,18)19-15(16)11-13-5-3-2-4-6-13/h2-10,15H,11,16H2,1H3
InChIKeyHPHIKGLZDIMXNA-UHFFFAOYSA-N
XLogP2.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.23
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'}

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Related Compounds

[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
1-(4-bromophenyl)propan-2-yl 4-methylbenzenesulfonate
CID 175087123
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
1-phenylhex-4-yn-3-yl 4-methylbenzenesulfonate
CID 138982909
1-methyl-4-(1-methylsulfinyl-2-phenylethyl)sulfonylbenzene
CID 86086800
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-phenylethyl) 4-methylbenzenesulfonate?
The IUPAC name of (1-amino-2-phenylethyl) 4-methylbenzenesulfonate (CID 56977431) is (1-amino-2-phenylethyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-amino-2-phenylethyl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-amino-2-phenylethyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(N)Cc2ccccc2)cc1.
What is the InChIKey of (1-amino-2-phenylethyl) 4-methylbenzenesulfonate?
The InChIKey is HPHIKGLZDIMXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-12-7-9-14(10-8-12)20(17,18)19-15(16)11-13-5-3-2-4-6-13/h2-10,15H,11,16H2,1H3.
What are the key properties of (1-amino-2-phenylethyl) 4-methylbenzenesulfonate?
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate has a molecular weight of 291.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-phenylethyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 56977431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).