(R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide

C25H33NO2S — CID 25268269

IUPAC(R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@H](CCc1ccccc1)[C@H]1C(=O)CCC[C@@H]1c1ccccc1
InChIInChI=1S/C25H33NO2S/c1-25(2,3)29(28)26-22(18-17-19-11-6-4-7-12-19)24-21(15-10-16-23(24)27)20-13-8-5-9-14-20/h4-9,11-14,21-22,24,26H,10,15-18H2,1-3H3/t21-,22-,24+,29-/m1/s1
InChIKeyVLEPYZPWYUOQMJ-FKFIADBHSA-N
MW411.61 g/mol
LogP5.19
Rot. Bonds7

About (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide

(R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide (PubChem CID 25268269) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide
PubChem CID25268269
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC Name(R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@H](CCc1ccccc1)[C@H]1C(=O)CCC[C@@H]1c1ccccc1
InChIInChI=1S/C25H33NO2S/c1-25(2,3)29(28)26-22(18-17-19-11-6-4-7-12-19)24-21(15-10-16-23(24)27)20-13-8-5-9-14-20/h4-9,11-14,21-22,24,26H,10,15-18H2,1-3H3/t21-,22-,24+,29-/m1/s1
InChIKeyVLEPYZPWYUOQMJ-FKFIADBHSA-N
XLogP5.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide (CID 25268269) is (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@H](CCc1ccccc1)[C@H]1C(=O)CCC[C@@H]1c1ccccc1.
What is the InChIKey of (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide?
The InChIKey is VLEPYZPWYUOQMJ-FKFIADBHSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-25(2,3)29(28)26-22(18-17-19-11-6-4-7-12-19)24-21(15-10-16-23(24)27)20-13-8-5-9-14-20/h4-9,11-14,21-22,24,26H,10,15-18H2,1-3H3/t21-,22-,24+,29-/m1/s1.
What are the key properties of (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide?
(R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide has a molecular weight of 411.61 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[(1R)-1-[(1S,6S)-2-oxo-6-phenylcyclohexyl]-3-phenylpropyl]propane-2-sulfinamide is sourced from PubChem (CID 25268269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).