2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine

C18H20BrNO3S — CID 134876041

IUPAC2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
SMILESCc1ccc(S(=O)(=O)N2C(CBr)OC(c3ccccc3)C2C)cc1
InChIInChI=1S/C18H20BrNO3S/c1-13-8-10-16(11-9-13)24(21,22)20-14(2)18(23-17(20)12-19)15-6-4-3-5-7-15/h3-11,14,17-18H,12H2,1-2H3
InChIKeyQVKQDXUZGLRQFH-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.87
Rot. Bonds4

About 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine

2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine (PubChem CID 134876041) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine.

Molecular Properties

Compound Name2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
PubChem CID134876041
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC Name2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine
SMILESCc1ccc(S(=O)(=O)N2C(CBr)OC(c3ccccc3)C2C)cc1
InChIInChI=1S/C18H20BrNO3S/c1-13-8-10-16(11-9-13)24(21,22)20-14(2)18(23-17(20)12-19)15-6-4-3-5-7-15/h3-11,14,17-18H,12H2,1-2H3
InChIKeyQVKQDXUZGLRQFH-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-((2-Fluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895234
(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine
CID 171353800
2-(4-Fluorophenyl)-4-tosylmorpholine
CID 42949939
(2R,3S)-2-(4-fluorophenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3-dihydro-1,4-oxazine
CID 60154252
(2R,3S)-2-(4-fluorophenyl)-3,6-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 60154323
(2S,4S)-2-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidine
CID 177856486
6-Fluoro-6-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,4-oxazepane
CID 178252041
(2R,3S,6R)-6-(bromomethyl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)morpholine
CID 178252081
4-[(4-Methylphenyl)sulfonyl]-2,6-diphenylmorpholine
CID 1216322
2-Phenyl-4-((4-propylphenyl)sulfonyl)morpholine
CID 16895241
3-(Benzenesulfonyl)-2,5-dimethyl-5-phenyl-1,3-oxazolidine
CID 23791828
4-methyl-N-[(3-phenyloxiran-2-yl)methyl]-N-prop-2-ynylbenzenesulfonamide
CID 139260227

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine?
The IUPAC name of 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine (CID 134876041) is 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine.
What is the SMILES notation for 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine?
The canonical SMILES for 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine is Cc1ccc(S(=O)(=O)N2C(CBr)OC(c3ccccc3)C2C)cc1.
What is the InChIKey of 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine?
The InChIKey is QVKQDXUZGLRQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-13-8-10-16(11-9-13)24(21,22)20-14(2)18(23-17(20)12-19)15-6-4-3-5-7-15/h3-11,14,17-18H,12H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine?
2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine has a molecular weight of 410.33 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidine is sourced from PubChem (CID 134876041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).