N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide

C31H28N2O5S — CID 102112991

IUPACN-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide
SMILESCc1ccc(C2OC(Cc3ccccc3)(NC(=O)c3ccccc3)C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28N2O5S/c1-22-13-17-26(18-14-22)29-33(39(36,37)27-19-15-23(2)16-20-27)30(35)31(38-29,21-24-9-5-3-6-10-24)32-28(34)25-11-7-4-8-12-25/h3-20,29H,21H2,1-2H3,(H,32,34)
InChIKeyWXAFTEKKAFWSFB-UHFFFAOYSA-N
MW540.64 g/mol
LogP4.92
Rot. Bonds7

About N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide

N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide (PubChem CID 102112991) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide
PubChem CID102112991
Molecular FormulaC31H28N2O5S
Molecular Weight540.64 g/mol
Exact Mass540.17
IUPAC NameN-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide
SMILESCc1ccc(C2OC(Cc3ccccc3)(NC(=O)c3ccccc3)C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H28N2O5S/c1-22-13-17-26(18-14-22)29-33(39(36,37)27-19-15-23(2)16-20-27)30(35)31(38-29,21-24-9-5-3-6-10-24)32-28(34)25-11-7-4-8-12-25/h3-20,29H,21H2,1-2H3,(H,32,34)
InChIKeyWXAFTEKKAFWSFB-UHFFFAOYSA-N
XLogP4.92
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-benzyl-3-(4-methylphenyl)sulfonyl-4-oxo-2-thiophen-3-yl-1,3-oxazolidin-5-yl]benzamide
CID 102112995
(4R,5S)-4-benzoyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133598
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
N-[(3S,5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-oxopyrrolidin-3-yl]benzamide
CID 135021241
(3aS,6R,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4-oxo-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-6-carboxylic acid
CID 11236871
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
dimethyl (2R,5S)-3-(4-methylphenyl)sulfonyl-2,5-diphenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522758
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone
CID 17340817
diethyl (2R,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 175667876
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463

Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide?
The IUPAC name of N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide (CID 102112991) is N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide.
What is the SMILES notation for N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide?
The canonical SMILES for N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide is Cc1ccc(C2OC(Cc3ccccc3)(NC(=O)c3ccccc3)C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide?
The InChIKey is WXAFTEKKAFWSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-22-13-17-26(18-14-22)29-33(39(36,37)27-19-15-23(2)16-20-27)30(35)31(38-29,21-24-9-5-3-6-10-24)32-28(34)25-11-7-4-8-12-25/h3-20,29H,21H2,1-2H3,(H,32,34).
What are the key properties of N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide?
N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide has a molecular weight of 540.64 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-benzyl-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-oxo-1,3-oxazolidin-5-yl]benzamide is sourced from PubChem (CID 102112991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).