[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate

C20H27NO4S2 — CID 86605457

IUPAC[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)[C@H](O[S@](=O)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H27NO4S2/c1-15-11-13-18(14-12-15)27(23,24)21-16(2)19(17-9-7-6-8-10-17)25-26(22)20(3,4)5/h6-14,16,19,21H,1-5H3/t16-,19-,26-/m0/s1
InChIKeyIZYALDKWOPTUKR-VONMNZPZSA-N
MW409.57 g/mol
LogP3.88
Rot. Bonds7

About [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate

[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate (PubChem CID 86605457) has the molecular formula C20H27NO4S2 and a molecular weight of 409.57 g/mol. Its IUPAC name is [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate.

Molecular Properties

Compound Name[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate
PubChem CID86605457
Molecular FormulaC20H27NO4S2
Molecular Weight409.57 g/mol
Exact Mass409.14
IUPAC Name[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)[C@H](O[S@](=O)C(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H27NO4S2/c1-15-11-13-18(14-12-15)27(23,24)21-16(2)19(17-9-7-6-8-10-17)25-26(22)20(3,4)5/h6-14,16,19,21H,1-5H3/t16-,19-,26-/m0/s1
InChIKeyIZYALDKWOPTUKR-VONMNZPZSA-N
XLogP3.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate?
The IUPAC name of [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate (CID 86605457) is [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate.
What is the SMILES notation for [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate?
The canonical SMILES for [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate is Cc1ccc(S(=O)(=O)N[C@@H](C)[C@H](O[S@](=O)C(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate?
The InChIKey is IZYALDKWOPTUKR-VONMNZPZSA-N. The full InChI is InChI=1S/C20H27NO4S2/c1-15-11-13-18(14-12-15)27(23,24)21-16(2)19(17-9-7-6-8-10-17)25-26(22)20(3,4)5/h6-14,16,19,21H,1-5H3/t16-,19-,26-/m0/s1.
What are the key properties of [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate?
[(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate has a molecular weight of 409.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(4-methylphenyl)sulfonylamino]-1-phenylpropyl] (S)-2-methylpropane-2-sulfinate is sourced from PubChem (CID 86605457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).