methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate

C21H21N3O8S — CID 173218420

IUPACmethyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate
SMILES[H]/N=C(\NC(=O)c1cccc(C(=O)OC)c1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C21H21N3O8S/c1-30-20(26)15-5-3-4-14(10-15)19(25)23-18(22)13-6-8-16(9-7-13)24-11-17(32-21(24)27)12-31-33(2,28)29/h3-10,17H,11-12H2,1-2H3,(H2,22,23,25)
InChIKeyDMEHGWUQHJEWLO-UHFFFAOYSA-N
MW475.48 g/mol
LogP1.53
Rot. Bonds7

About methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate

methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate (PubChem CID 173218420) has the molecular formula C21H21N3O8S and a molecular weight of 475.48 g/mol. Its IUPAC name is methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate
PubChem CID173218420
Molecular FormulaC21H21N3O8S
Molecular Weight475.48 g/mol
Exact Mass475.10
IUPAC Namemethyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate
SMILES[H]/N=C(\NC(=O)c1cccc(C(=O)OC)c1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
InChIInChI=1S/C21H21N3O8S/c1-30-20(26)15-5-3-4-14(10-15)19(25)23-18(22)13-6-8-16(9-7-13)24-11-17(32-21(24)27)12-31-33(2,28)29/h3-10,17H,11-12H2,1-2H3,(H2,22,23,25)
InChIKeyDMEHGWUQHJEWLO-UHFFFAOYSA-N
XLogP1.53
TPSA152.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[amino-[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]carbamoyl]benzoate
CID 22435123
methyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 160796062
ethyl 3-[4-[[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-[N-(3-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 162034948
[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 161192295
[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;tert-butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 173267597
[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 173218527
[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 158590221
ethyl 2-[4-[[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate;[3-[4-[N-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 162258766
ethyl 2-[4-[[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(4-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 159763950
ethyl 2-[4-[[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[3-[4-[N-(2-fluorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 159186080
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
benzyl 2-[4-[[2-oxo-3-[4-(N'-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate;[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 173268516

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate (CID 173218420) is methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate is [H]/N=C(\NC(=O)c1cccc(C(=O)OC)c1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.
What is the InChIKey of methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate?
The InChIKey is DMEHGWUQHJEWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8S/c1-30-20(26)15-5-3-4-14(10-15)19(25)23-18(22)13-6-8-16(9-7-13)24-11-17(32-21(24)27)12-31-33(2,28)29/h3-10,17H,11-12H2,1-2H3,(H2,22,23,25).
What are the key properties of methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate?
methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate has a molecular weight of 475.48 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenecarboximidoyl]carbamoyl]benzoate is sourced from PubChem (CID 173218420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).