(2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

C20H27BrN2O7S — CID 118050471

IUPAC(2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
SMILESCc1cc(Br)ccc1N1CC(C[C@](C)(C(=O)NOC2CCCCO2)S(C)(=O)=O)OC1=O
InChIInChI=1S/C20H27BrN2O7S/c1-13-10-14(21)7-8-16(13)23-12-15(29-19(23)25)11-20(2,31(3,26)27)18(24)22-30-17-6-4-5-9-28-17/h7-8,10,15,17H,4-6,9,11-12H2,1-3H3,(H,22,24)/t15?,17?,20-/m1/s1
InChIKeyCCRIJWVGSPECGN-MKJPBZQASA-N
MW519.41 g/mol
LogP2.85
Rot. Bonds7

About (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

(2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (PubChem CID 118050471) has the molecular formula C20H27BrN2O7S and a molecular weight of 519.41 g/mol. Its IUPAC name is (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.

Molecular Properties

Compound Name(2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
PubChem CID118050471
Molecular FormulaC20H27BrN2O7S
Molecular Weight519.41 g/mol
Exact Mass518.07
IUPAC Name(2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
SMILESCc1cc(Br)ccc1N1CC(C[C@](C)(C(=O)NOC2CCCCO2)S(C)(=O)=O)OC1=O
InChIInChI=1S/C20H27BrN2O7S/c1-13-10-14(21)7-8-16(13)23-12-15(29-19(23)25)11-20(2,31(3,26)27)18(24)22-30-17-6-4-5-9-28-17/h7-8,10,15,17H,4-6,9,11-12H2,1-3H3,(H,22,24)/t15?,17?,20-/m1/s1
InChIKeyCCRIJWVGSPECGN-MKJPBZQASA-N
XLogP2.85
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide 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 (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?
The IUPAC name of (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (CID 118050471) is (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.
What is the SMILES notation for (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?
The canonical SMILES for (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is Cc1cc(Br)ccc1N1CC(C[C@](C)(C(=O)NOC2CCCCO2)S(C)(=O)=O)OC1=O.
What is the InChIKey of (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?
The InChIKey is CCRIJWVGSPECGN-MKJPBZQASA-N. The full InChI is InChI=1S/C20H27BrN2O7S/c1-13-10-14(21)7-8-16(13)23-12-15(29-19(23)25)11-20(2,31(3,26)27)18(24)22-30-17-6-4-5-9-28-17/h7-8,10,15,17H,4-6,9,11-12H2,1-3H3,(H,22,24)/t15?,17?,20-/m1/s1.
What are the key properties of (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?
(2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide has a molecular weight of 519.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is sourced from PubChem (CID 118050471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).