methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate

C13H18ClNO4S — CID 137487656

IUPACmethyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H18ClNO4S/c1-13(2,12(16)19-4)15(3)20(17,18)11-7-5-6-10(8-11)9-14/h5-8H,9H2,1-4H3
InChIKeyNASNXEUCXRVGTF-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate

methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 137487656) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate
PubChem CID137487656
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namemethyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H18ClNO4S/c1-13(2,12(16)19-4)15(3)20(17,18)11-7-5-6-10(8-11)9-14/h5-8H,9H2,1-4H3
InChIKeyNASNXEUCXRVGTF-UHFFFAOYSA-N
XLogP2.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.00
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

3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667066
3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82965253
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
methyl (2R)-2-[(3-fluorophenyl)sulfonyl-methylamino]-2-pyridin-2-ylpropanoate
CID 97257920
2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55123589
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
N-tert-butyl-2-[[3-(dimethylsulfamoyl)phenyl]methyl-methylamino]acetamide
CID 86908532
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79489344
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62817824
[3-[tert-butyl(methyl)sulfamoyl]phenyl]-methoxyborinic acid
CID 144646962

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate (CID 137487656) is methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate is COC(=O)C(C)(C)N(C)S(=O)(=O)c1cccc(CCl)c1.
What is the InChIKey of methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate?
The InChIKey is NASNXEUCXRVGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-13(2,12(16)19-4)15(3)20(17,18)11-7-5-6-10(8-11)9-14/h5-8H,9H2,1-4H3.
What are the key properties of methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate?
methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 319.81 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(chloromethyl)phenyl]sulfonyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 137487656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).