2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone

C25H25NO4S — CID 53384078

IUPAC2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-19-12-14-23(15-13-19)31(28,29)26-22(16-20-8-4-2-5-9-20)18-30-25(26)17-24(27)21-10-6-3-7-11-21/h2-15,22,25H,16-18H2,1H3/t22-,25-/m0/s1
InChIKeyPBABHFXZHZVGCR-DHLKQENFSA-N
MW435.55 g/mol
LogP4.23
Rot. Bonds7

About 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone

2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone (PubChem CID 53384078) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone
PubChem CID53384078
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-19-12-14-23(15-13-19)31(28,29)26-22(16-20-8-4-2-5-9-20)18-30-25(26)17-24(27)21-10-6-3-7-11-21/h2-15,22,25H,16-18H2,1H3/t22-,25-/m0/s1
InChIKeyPBABHFXZHZVGCR-DHLKQENFSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone (CID 53384078) is 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone?
The InChIKey is PBABHFXZHZVGCR-DHLKQENFSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-19-12-14-23(15-13-19)31(28,29)26-22(16-20-8-4-2-5-9-20)18-30-25(26)17-24(27)21-10-6-3-7-11-21/h2-15,22,25H,16-18H2,1H3/t22-,25-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone?
2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone has a molecular weight of 435.55 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 53384078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).