[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate

C23H25NO5S2 — CID 13145038

IUPAC[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@H](COS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)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-/m0/s1
InChIKeyQATCEFUUVQOULD-NRFANRHFSA-N
MW459.59 g/mol
LogP3.60
Rot. Bonds9

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

[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 13145038) has the molecular formula C23H25NO5S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID13145038
Molecular FormulaC23H25NO5S2
Molecular Weight459.59 g/mol
Exact Mass459.12
IUPAC Name[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@H](COS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)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-/m0/s1
InChIKeyQATCEFUUVQOULD-NRFANRHFSA-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 ≤ 500459.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-(-)-N-(1-(Hydroxymethyl)-2-phenylethyl)-4-methylbenzenesulfonamide
CID 688331
Sulfonamide, 17a
CID 44263411
(1R,2R)-(+)-N,N'-Di-p-tosyl-1,2-cyclohexanediamine
CID 11146322
4-methyl-N-[(2S)-1-phenyl-3-(4-sulfamoylphenyl)selanylpropan-2-yl]benzenesulfonamide
CID 145954917
[(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate
CID 14551343
N-[4-(2-hydroxyethyl)cyclohexyl]-4-phenylbenzenesulfonamide
CID 56941569
N,N'-((1S,2S)-Cyclohexane-1,2-diyl)bis(4-methylbenzenesulfonamide)
CID 15259568
[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl] 4-methylbenzenesulfonate
CID 13145044
N-[1-(Hydroxymethyl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 5155581
N-[(E)-1,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 11089800
2-{[(4-Methylphenyl)sulfonyl]amino}ethyl 4-methylbenzenesulfonate
CID 13017251
[(4-Methylphenyl)sulfonyl](4-{[(4-methylphenyl)sulfonyl]amino}cyclohexyl)amine
CID 1290068

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate (CID 13145038) is [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)N[C@H](COS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1.
What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is QATCEFUUVQOULD-NRFANRHFSA-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-/m0/s1.
What are the key properties of [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate?
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 459.59 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 [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13145038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).