3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate

C19H22ClN2O6S- — CID 53425202

IUPAC3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate
SMILESCNCC1CN(c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)O1.CS(=O)(=O)[O-]
InChIInChI=1S/C18H19ClN2O3.CH4O3S/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13;1-5(2,3)4/h2-9,17,20H,10-12H2,1H3;1H3,(H,2,3,4)/p-1
InChIKeyWQWXUPMCRORTRU-UHFFFAOYSA-M
MW441.91 g/mol
LogP2.62
Rot. Bonds6

About 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate

3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate (PubChem CID 53425202) has the molecular formula C19H22ClN2O6S- and a molecular weight of 441.91 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate
PubChem CID53425202
Molecular FormulaC19H22ClN2O6S-
Molecular Weight441.91 g/mol
Exact Mass441.09
IUPAC Name3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate
SMILESCNCC1CN(c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)O1.CS(=O)(=O)[O-]
InChIInChI=1S/C18H19ClN2O3.CH4O3S/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13;1-5(2,3)4/h2-9,17,20H,10-12H2,1H3;1H3,(H,2,3,4)/p-1
InChIKeyWQWXUPMCRORTRU-UHFFFAOYSA-M
XLogP2.62
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 16922519
3-[4-[2-(3-chlorophenyl)ethyl]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 3061370
N-[[3-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 16922479
(5R)-5-(hydroxymethyl)-3-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 11109337
5-(aminomethyl)-3-[4-[(3-chloro-5-nitrophenyl)methoxy]phenyl]-1,3-oxazolidin-2-one
CID 24840850
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-(methoxymethyl)-1,3-oxazolidin-2-one
CID 170608873
3-[4-[(3-methoxyphenyl)methoxy]phenyl]-5-[1-(methylamino)ethyl]-1,3-oxazolidin-2-one
CID 14155048
benzyl N-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 16921139
(2R)-1-[4-[(3-chlorophenyl)methoxy]phenyl]-2-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 159792688
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,3-oxazolidin-2-one
CID 629049
N-[[3-(3,4-dichlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 16922559
5-(2-chloroethyl)-3-(3-chlorophenyl)-1,3-oxazolidin-2-one
CID 19911452

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate?
The IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate (CID 53425202) is 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate?
The canonical SMILES for 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate is CNCC1CN(c2ccc(OCc3cccc(Cl)c3)cc2)C(=O)O1.CS(=O)(=O)[O-].
What is the InChIKey of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate?
The InChIKey is WQWXUPMCRORTRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19ClN2O3.CH4O3S/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13;1-5(2,3)4/h2-9,17,20H,10-12H2,1H3;1H3,(H,2,3,4)/p-1.
What are the key properties of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate?
3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate has a molecular weight of 441.91 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)methoxy]phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;methanesulfonate is sourced from PubChem (CID 53425202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).