(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one

C23H24N2O5S — CID 102352322

IUPAC(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)[C@H]2/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C23H24N2O5S/c1-16-8-10-20(11-9-16)31(28,29)25-17(2)21(25)12-13-22(26)24-19(15-30-23(24)27)14-18-6-4-3-5-7-18/h3-13,17,19,21H,14-15H2,1-2H3/b13-12+/t17-,19+,21-,25?/m1/s1
InChIKeyXQCFZHLBUPSDCV-YQERDJSCSA-N
MW440.52 g/mol
LogP2.90
Rot. Bonds6

About (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102352322) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID102352322
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)[C@H]2/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C23H24N2O5S/c1-16-8-10-20(11-9-16)31(28,29)25-17(2)21(25)12-13-22(26)24-19(15-30-23(24)27)14-18-6-4-3-5-7-18/h3-13,17,19,21H,14-15H2,1-2H3/b13-12+/t17-,19+,21-,25?/m1/s1
InChIKeyXQCFZHLBUPSDCV-YQERDJSCSA-N
XLogP2.90
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4S)-4-benzyl-3-(4,4-dimethylpent-2-enoyl)-1,3-oxazolidin-2-one
CID 91131954
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
4-benzyl-3-[3-[(2S,5R)-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2-methoxypropanoyl]-1,3-oxazolidin-2-one
CID 68848130
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
(E,3R,4R)-7-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dimethyl-7-oxohept-5-enal
CID 11002007
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(2,4-dimethylbenzoyl) (4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carboxylate
CID 166698881

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one (CID 102352322) is (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)N2[C@H](C)[C@H]2/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is XQCFZHLBUPSDCV-YQERDJSCSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-16-8-10-20(11-9-16)31(28,29)25-17(2)21(25)12-13-22(26)24-19(15-30-23(24)27)14-18-6-4-3-5-7-18/h3-13,17,19,21H,14-15H2,1-2H3/b13-12+/t17-,19+,21-,25?/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 440.52 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102352322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).