[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate

C17H21NO3S — CID 129254230

IUPAC[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCN[C@H](COS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C17H21NO3S/c1-14-8-10-17(11-9-14)22(19,20)21-13-16(18-2)12-15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3/t16-/m0/s1
InChIKeyGQLCMFXRQXPWRA-INIZCTEOSA-N
MW319.43 g/mol
LogP2.53
Rot. Bonds7

About [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate

[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 129254230) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID129254230
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCN[C@H](COS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C17H21NO3S/c1-14-8-10-17(11-9-14)22(19,20)21-13-16(18-2)12-15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3/t16-/m0/s1
InChIKeyGQLCMFXRQXPWRA-INIZCTEOSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 131668400
[(2S)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000036
[(2R)-3-phenyl-2-thiophen-2-ylpropyl] 4-methylbenzenesulfonate
CID 102000035
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate (CID 129254230) is [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate is CN[C@H](COS(=O)(=O)c1ccc(C)cc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is GQLCMFXRQXPWRA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-14-8-10-17(11-9-14)22(19,20)21-13-16(18-2)12-15-6-4-3-5-7-15/h3-11,16,18H,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate?
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 319.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 129254230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).