(4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C25H33NO4S — CID 134882002

IUPAC(4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCCCCC(N1C(=O)OC(C)(C)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H33NO4S/c1-4-5-6-7-14-19-22(31(28,29)21-17-12-9-13-18-21)26-23(20-15-10-8-11-16-20)25(2,3)30-24(26)27/h8-13,15-18,22-23H,4-7,14,19H2,1-3H3/t22?,23-/m1/s1
InChIKeyCHICTZXMHQJUCY-OZAIVSQSSA-N
MW443.61 g/mol
LogP6.12
Rot. Bonds10

About (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 134882002) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID134882002
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name(4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCCCCC(N1C(=O)OC(C)(C)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H33NO4S/c1-4-5-6-7-14-19-22(31(28,29)21-17-12-9-13-18-21)26-23(20-15-10-8-11-16-20)25(2,3)30-24(26)27/h8-13,15-18,22-23H,4-7,14,19H2,1-3H3/t22?,23-/m1/s1
InChIKeyCHICTZXMHQJUCY-OZAIVSQSSA-N
XLogP6.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 134882002) is (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CCCCCCCC(N1C(=O)OC(C)(C)[C@H]1c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is CHICTZXMHQJUCY-OZAIVSQSSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-4-5-6-7-14-19-22(31(28,29)21-17-12-9-13-18-21)26-23(20-15-10-8-11-16-20)25(2,3)30-24(26)27/h8-13,15-18,22-23H,4-7,14,19H2,1-3H3/t22?,23-/m1/s1.
What are the key properties of (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 443.61 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[1-(benzenesulfonyl)octyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134882002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).