(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine

C25H27NO5S2 — CID 53384098

IUPAC(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
SMILESCc1ccc(S(=O)(=O)C[C@@H]2OC[C@H](Cc3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27NO5S2/c1-19-8-12-23(13-9-19)32(27,28)18-25-26(33(29,30)24-14-10-20(2)11-15-24)22(17-31-25)16-21-6-4-3-5-7-21/h3-15,22,25H,16-18H2,1-2H3/t22-,25-/m0/s1
InChIKeyQBECWBOHQKUHFD-DHLKQENFSA-N
MW485.63 g/mol
LogP3.74
Rot. Bonds7

About (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine

(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine (PubChem CID 53384098) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
PubChem CID53384098
Molecular FormulaC25H27NO5S2
Molecular Weight485.63 g/mol
Exact Mass485.13
IUPAC Name(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine
SMILESCc1ccc(S(=O)(=O)C[C@@H]2OC[C@H](Cc3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H27NO5S2/c1-19-8-12-23(13-9-19)32(27,28)18-25-26(33(29,30)24-14-10-20(2)11-15-24)22(17-31-25)16-21-6-4-3-5-7-21/h3-15,22,25H,16-18H2,1-2H3/t22-,25-/m0/s1
InChIKeyQBECWBOHQKUHFD-DHLKQENFSA-N
XLogP3.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine?
The IUPAC name of (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine (CID 53384098) is (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine.
What is the SMILES notation for (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine?
The canonical SMILES for (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine is Cc1ccc(S(=O)(=O)C[C@@H]2OC[C@H](Cc3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine?
The InChIKey is QBECWBOHQKUHFD-DHLKQENFSA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-19-8-12-23(13-9-19)32(27,28)18-25-26(33(29,30)24-14-10-20(2)11-15-24)22(17-31-25)16-21-6-4-3-5-7-21/h3-15,22,25H,16-18H2,1-2H3/t22-,25-/m0/s1.
What are the key properties of (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine?
(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine has a molecular weight of 485.63 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazolidine is sourced from PubChem (CID 53384098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).