4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

C19H20BrNO4S — CID 102114055

IUPAC4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OCC2C(Br)CCc2ccccc2)cc1
InChIInChI=1S/C19H20BrNO4S/c1-14-7-10-16(11-8-14)26(23,24)21-18(13-25-19(21)22)17(20)12-9-15-5-3-2-4-6-15/h2-8,10-11,17-18H,9,12-13H2,1H3
InChIKeyOWQLUWPWMJLCNW-UHFFFAOYSA-N
MW438.34 g/mol
LogP3.90
Rot. Bonds6

About 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (PubChem CID 102114055) has the molecular formula C19H20BrNO4S and a molecular weight of 438.34 g/mol. Its IUPAC name is 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
PubChem CID102114055
Molecular FormulaC19H20BrNO4S
Molecular Weight438.34 g/mol
Exact Mass437.03
IUPAC Name4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)OCC2C(Br)CCc2ccccc2)cc1
InChIInChI=1S/C19H20BrNO4S/c1-14-7-10-16(11-8-14)26(23,24)21-18(13-25-19(21)22)17(20)12-9-15-5-3-2-4-6-15/h2-8,10-11,17-18H,9,12-13H2,1H3
InChIKeyOWQLUWPWMJLCNW-UHFFFAOYSA-N
XLogP3.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-bromo-3-phenylpropyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164684995
4-(1-bromo-4-chlorobutyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114064
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
CID 15881202
(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxamide
CID 56590691
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
(2S)-2-[[(4S)-3-[2-[[(4S)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoyl]-2-oxo-1,3-oxazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 57328025
(4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 175963321
(4R,5R)-5-bromo-4-[(E)-but-2-en-2-yl]-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 139191972
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (CID 102114055) is 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)OCC2C(Br)CCc2ccccc2)cc1.
What is the InChIKey of 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The InChIKey is OWQLUWPWMJLCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4S/c1-14-7-10-16(11-8-14)26(23,24)21-18(13-25-19(21)22)17(20)12-9-15-5-3-2-4-6-15/h2-8,10-11,17-18H,9,12-13H2,1H3.
What are the key properties of 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one has a molecular weight of 438.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102114055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).