[3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C19H18ClN3O6S — CID 22435189

IUPAC[3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(c2ccc(/C(N)=N/C(=O)c3ccc(Cl)cc3)cc2)C(=O)O1
InChIInChI=1S/C19H18ClN3O6S/c1-30(26,27)28-11-16-10-23(19(25)29-16)15-8-4-12(5-9-15)17(21)22-18(24)13-2-6-14(20)7-3-13/h2-9,16H,10-11H2,1H3,(H2,21,22,24)
InChIKeyMWLCPBZLOBUMCC-UHFFFAOYSA-N
MW451.89 g/mol
LogP2.19
Rot. Bonds6

About [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 22435189) has the molecular formula C19H18ClN3O6S and a molecular weight of 451.89 g/mol. Its IUPAC name is [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID22435189
Molecular FormulaC19H18ClN3O6S
Molecular Weight451.89 g/mol
Exact Mass451.06
IUPAC Name[3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(c2ccc(/C(N)=N/C(=O)c3ccc(Cl)cc3)cc2)C(=O)O1
InChIInChI=1S/C19H18ClN3O6S/c1-30(26,27)28-11-16-10-23(19(25)29-16)15-8-4-12(5-9-15)17(21)22-18(24)13-2-6-14(20)7-3-13/h2-9,16H,10-11H2,1H3,(H2,21,22,24)
InChIKeyMWLCPBZLOBUMCC-UHFFFAOYSA-N
XLogP2.19
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
[2-oxo-3-[4-[N'-(2,3,4-trimethoxybenzoyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 22435147
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;propan-2-yl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 158422006
methyl 2-[4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]acetate
CID 18423296
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
butyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 158962609
ethyl 3-[4-[[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]propanoate;[3-[4-(N'-methylsulfonylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 159027784
ethyl 2-[4-[[3-[4-[N'-(3-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435151
4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 10225915
[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 173218527
[(5S)-3-(4-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl N-(4-chlorophenyl)carbamate
CID 28562053

Frequently Asked Questions

What is the IUPAC name of [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 22435189) is [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CN(c2ccc(/C(N)=N/C(=O)c3ccc(Cl)cc3)cc2)C(=O)O1.
What is the InChIKey of [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is MWLCPBZLOBUMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6S/c1-30(26,27)28-11-16-10-23(19(25)29-16)15-8-4-12(5-9-15)17(21)22-18(24)13-2-6-14(20)7-3-13/h2-9,16H,10-11H2,1H3,(H2,21,22,24).
What are the key properties of [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 451.89 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[N'-(4-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 22435189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).