(4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one

C29H29NO5S — CID 101226786

IUPAC(4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H](/C=C(\c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H29NO5S/c1-21(2)26(28(31)30-24(20-35-29(30)32)18-22-12-6-3-7-13-22)19-27(23-14-8-4-9-15-23)36(33,34)25-16-10-5-11-17-25/h3-17,19,21,24,26H,18,20H2,1-2H3/b27-19+/t24-,26+/m0/s1
InChIKeyGLRPYLDOPVFUQT-YFILLKBRSA-N
MW503.62 g/mol
LogP5.36
Rot. Bonds8

About (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 101226786) has the molecular formula C29H29NO5S and a molecular weight of 503.62 g/mol. Its IUPAC name is (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID101226786
Molecular FormulaC29H29NO5S
Molecular Weight503.62 g/mol
Exact Mass503.18
IUPAC Name(4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESCC(C)[C@@H](/C=C(\c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H29NO5S/c1-21(2)26(28(31)30-24(20-35-29(30)32)18-22-12-6-3-7-13-22)19-27(23-14-8-4-9-15-23)36(33,34)25-16-10-5-11-17-25/h3-17,19,21,24,26H,18,20H2,1-2H3/b27-19+/t24-,26+/m0/s1
InChIKeyGLRPYLDOPVFUQT-YFILLKBRSA-N
XLogP5.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 101226786) is (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one is CC(C)[C@@H](/C=C(\c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is GLRPYLDOPVFUQT-YFILLKBRSA-N. The full InChI is InChI=1S/C29H29NO5S/c1-21(2)26(28(31)30-24(20-35-29(30)32)18-22-12-6-3-7-13-22)19-27(23-14-8-4-9-15-23)36(33,34)25-16-10-5-11-17-25/h3-17,19,21,24,26H,18,20H2,1-2H3/b27-19+/t24-,26+/m0/s1.
What are the key properties of (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one?
(4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 503.62 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E,2R)-4-(benzenesulfonyl)-4-phenyl-2-propan-2-ylbut-3-enoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101226786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).