methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate

C9H18ClNO4S — CID 79585964

IUPACmethyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C9H18ClNO4S/c1-8(6-10)7-16(13,14)11(2)5-4-9(12)15-3/h8H,4-7H2,1-3H3
InChIKeyOBIYKYHBZPIHSY-UHFFFAOYSA-N
MW271.77 g/mol
LogP0.69
Rot. Bonds7

About methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate

methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate (PubChem CID 79585964) has the molecular formula C9H18ClNO4S and a molecular weight of 271.77 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate
PubChem CID79585964
Molecular FormulaC9H18ClNO4S
Molecular Weight271.77 g/mol
Exact Mass271.06
IUPAC Namemethyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C9H18ClNO4S/c1-8(6-10)7-16(13,14)11(2)5-4-9(12)15-3/h8H,4-7H2,1-3H3
InChIKeyOBIYKYHBZPIHSY-UHFFFAOYSA-N
XLogP0.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 50.69
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

methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate
CID 79586368
methyl 4-[methyl(2-methylpropylsulfonyl)amino]butanoate
CID 62735185
3-chloro-N,2-dimethyl-N-(2-propan-2-yloxyethyl)propane-1-sulfonamide
CID 81061526
methyl 3-[dimethylsulfamoyl(methyl)amino]propanoate
CID 61072575
methyl 2-[2-chloroethyl(methyl)sulfamoyl]acetate
CID 106441931
ethyl 2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]acetate
CID 79586231
methyl 3-[methyl(2-phenylethylsulfonyl)amino]propanoate
CID 54942207
2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 79585653
methyl 4-[methyl(3-methylbutyl)sulfamoyl]butanoate
CID 55150539
methyl 3-[methyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoate
CID 114465476
methyl 3-[methyl-[2-(methylamino)propylsulfamoyl]amino]propanoate;hydrochloride
CID 120824389
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]propanoate
CID 62334087

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate (CID 79585964) is methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)CC(C)CCl.
What is the InChIKey of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate?
The InChIKey is OBIYKYHBZPIHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO4S/c1-8(6-10)7-16(13,14)11(2)5-4-9(12)15-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate?
methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate has a molecular weight of 271.77 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 79585964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).