(3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione

C19H20N2O6S — CID 56835167

IUPAC(3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione
SMILESCC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H20N2O6S/c1-13(2)18-19(23)21(24)17(22)12-20(18)28(25,26)16-10-8-15(9-11-16)27-14-6-4-3-5-7-14/h3-11,13,18,24H,12H2,1-2H3/t18-/m1/s1
InChIKeyRQCBSNJRFVZHOS-GOSISDBHSA-N
MW404.44 g/mol
LogP2.25
Rot. Bonds5

About (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione

(3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione (PubChem CID 56835167) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione.

Molecular Properties

Compound Name(3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione
PubChem CID56835167
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione
SMILESCC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H20N2O6S/c1-13(2)18-19(23)21(24)17(22)12-20(18)28(25,26)16-10-8-15(9-11-16)27-14-6-4-3-5-7-14/h3-11,13,18,24H,12H2,1-2H3/t18-/m1/s1
InChIKeyRQCBSNJRFVZHOS-GOSISDBHSA-N
XLogP2.25
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione?
The IUPAC name of (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione (CID 56835167) is (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione.
What is the SMILES notation for (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione?
The canonical SMILES for (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione is CC(C)[C@@H]1C(=O)N(O)C(=O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione?
The InChIKey is RQCBSNJRFVZHOS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-13(2)18-19(23)21(24)17(22)12-20(18)28(25,26)16-10-8-15(9-11-16)27-14-6-4-3-5-7-14/h3-11,13,18,24H,12H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione?
(3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione has a molecular weight of 404.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-hydroxy-4-(4-phenoxyphenyl)sulfonyl-3-propan-2-ylpiperazine-2,6-dione is sourced from PubChem (CID 56835167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).