3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one

C19H20BrNO6S — CID 24745551

IUPAC3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(Br)c(CC2COC(=O)N2C(CO)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H20BrNO6S/c1-26-15-7-8-17(20)13(10-15)9-14-12-27-19(23)21(14)18(11-22)28(24,25)16-5-3-2-4-6-16/h2-8,10,14,18,22H,9,11-12H2,1H3
InChIKeyDIQHZHLIUPTQHI-UHFFFAOYSA-N
MW470.34 g/mol
LogP2.61
Rot. Bonds7

About 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one

3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 24745551) has the molecular formula C19H20BrNO6S and a molecular weight of 470.34 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID24745551
Molecular FormulaC19H20BrNO6S
Molecular Weight470.34 g/mol
Exact Mass469.02
IUPAC Name3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(Br)c(CC2COC(=O)N2C(CO)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C19H20BrNO6S/c1-26-15-7-8-17(20)13(10-15)9-14-12-27-19(23)21(14)18(11-22)28(24,25)16-5-3-2-4-6-16/h2-8,10,14,18,22H,9,11-12H2,1H3
InChIKeyDIQHZHLIUPTQHI-UHFFFAOYSA-N
XLogP2.61
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R)-3-[(1S)-1-(benzenesulfonyl)ethyl]-4-[(2-bromophenyl)methyl]-1,3-oxazolidin-2-one
CID 155415031
3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029979
trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
CID 95387471
3-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 104679407
1-benzyl-4-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23029094
[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029784
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
3-(2-bromo-5-methoxyphenyl)-1-phenylpropan-1-one
CID 11392992
3-(2-bromo-5-methoxyphenyl)-1-phenylpropane-1,2-dione
CID 141009493
4-benzyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 68997353

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one (CID 24745551) is 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one is COc1ccc(Br)c(CC2COC(=O)N2C(CO)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is DIQHZHLIUPTQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO6S/c1-26-15-7-8-17(20)13(10-15)9-14-12-27-19(23)21(14)18(11-22)28(24,25)16-5-3-2-4-6-16/h2-8,10,14,18,22H,9,11-12H2,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one?
3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 470.34 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-2-hydroxyethyl]-4-[(2-bromo-5-methoxyphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 24745551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).