[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate

C23H25NO5S2 — CID 131668400

IUPAC[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)c1ccc(C)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO5S2/c1-18-8-12-22(13-9-18)30(25,26)24-21(16-20-6-4-3-5-7-20)17-29-31(27,28)23-14-10-19(2)11-15-23/h3-15,21,24H,16-17H2,1-2H3/t21-/m1/s1/i17D2
InChIKeyQATCEFUUVQOULD-OGOANFNBSA-N
MW461.60 g/mol
LogP3.60
Rot. Bonds9

About [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate

[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 131668400) has the molecular formula C23H25NO5S2 and a molecular weight of 461.60 g/mol. Its IUPAC name is [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID131668400
Molecular FormulaC23H25NO5S2
Molecular Weight461.60 g/mol
Exact Mass461.13
IUPAC Name[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)c1ccc(C)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H25NO5S2/c1-18-8-12-22(13-9-18)30(25,26)24-21(16-20-6-4-3-5-7-20)17-29-31(27,28)23-14-10-19(2)11-15-23/h3-15,21,24H,16-17H2,1-2H3/t21-/m1/s1/i17D2
InChIKeyQATCEFUUVQOULD-OGOANFNBSA-N
XLogP3.60
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
4-methyl-N-[(2S)-1-phenyl-3-phenylselanylpropan-2-yl]benzenesulfonamide
CID 50993309
N-[(2S)-1-(2,6-dibromophenyl)-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 165342128
4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
CID 71752636
4-methyl-N-[(2S)-1-phenyl-3-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 93004561
N-[(2S)-4-[2-(hydroxymethyl)phenoxy]-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 102167974
4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide
CID 10809381
3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
CID 162418962

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate (CID 131668400) is [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate is [2H]C([2H])(OS(=O)(=O)c1ccc(C)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is QATCEFUUVQOULD-OGOANFNBSA-N. The full InChI is InChI=1S/C23H25NO5S2/c1-18-8-12-22(13-9-18)30(25,26)24-21(16-20-6-4-3-5-7-20)17-29-31(27,28)23-14-10-19(2)11-15-23/h3-15,21,24H,16-17H2,1-2H3/t21-/m1/s1/i17D2.
What are the key properties of [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 461.60 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 131668400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).