4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

C19H20BrNO5S — CID 135057982

IUPAC4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OCC2[C@H](Br)COCc2ccccc2)cc1
InChIInChI=1S/C19H20BrNO5S/c1-14-7-9-16(10-8-14)27(23,24)21-18(13-26-19(21)22)17(20)12-25-11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18?/m1/s1
InChIKeyRFZHWPRIOQUQIY-QNSVNVJESA-N
MW454.34 g/mol
LogP3.48
Rot. Bonds7

About 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (PubChem CID 135057982) has the molecular formula C19H20BrNO5S and a molecular weight of 454.34 g/mol. Its IUPAC name is 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
PubChem CID135057982
Molecular FormulaC19H20BrNO5S
Molecular Weight454.34 g/mol
Exact Mass453.02
IUPAC Name4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OCC2[C@H](Br)COCc2ccccc2)cc1
InChIInChI=1S/C19H20BrNO5S/c1-14-7-9-16(10-8-14)27(23,24)21-18(13-26-19(21)22)17(20)12-25-11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18?/m1/s1
InChIKeyRFZHWPRIOQUQIY-QNSVNVJESA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (CID 135057982) is 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)OCC2[C@H](Br)COCc2ccccc2)cc1.
What is the InChIKey of 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The InChIKey is RFZHWPRIOQUQIY-QNSVNVJESA-N. The full InChI is InChI=1S/C19H20BrNO5S/c1-14-7-9-16(10-8-14)27(23,24)21-18(13-26-19(21)22)17(20)12-25-11-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3/t17-,18?/m1/s1.
What are the key properties of 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one has a molecular weight of 454.34 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-bromo-2-phenylmethoxyethyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135057982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).