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

C10H20ClNO4S — CID 79586368

IUPACmethyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C10H20ClNO4S/c1-8(5-11)7-17(14,15)12(3)6-9(2)10(13)16-4/h8-9H,5-7H2,1-4H3
InChIKeyVYWJNKQNWKYHAB-UHFFFAOYSA-N
MW285.79 g/mol
LogP0.93
Rot. Bonds7

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

methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate (PubChem CID 79586368) has the molecular formula C10H20ClNO4S and a molecular weight of 285.79 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate
PubChem CID79586368
Molecular FormulaC10H20ClNO4S
Molecular Weight285.79 g/mol
Exact Mass285.08
IUPAC Namemethyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C10H20ClNO4S/c1-8(5-11)7-17(14,15)12(3)6-9(2)10(13)16-4/h8-9H,5-7H2,1-4H3
InChIKeyVYWJNKQNWKYHAB-UHFFFAOYSA-N
XLogP0.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 50.93
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]propanoate
CID 79585964
methyl (2S)-2-[(3-chloro-2-methylpropyl)sulfonylamino]propanoate
CID 79586207
3-chloro-N,2-dimethyl-N-(2-propan-2-yloxyethyl)propane-1-sulfonamide
CID 81061526
2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 79585653
methyl 3-[2-methoxyethylsulfamoyl(methyl)amino]-2-methylpropanoate
CID 114816329
methyl 3-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61046465
methyl 2-methyl-3-[methyl(piperazin-1-ylsulfonyl)amino]propanoate
CID 61254382
methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61059514
methyl 2-methyl-3-[methyl(3-methylbutan-2-yl)amino]propanoate
CID 43570291
methyl 3-[formyl(methyl)amino]-2-methylpropanoate
CID 64992660
3-chloro-N-ethyl-N-(1-methoxypropan-2-yl)-2-methylpropane-1-sulfonamide
CID 79585384
3-chloro-N-(furan-2-ylmethyl)-N,2-dimethylpropane-1-sulfonamide
CID 79580377

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate (CID 79586368) is methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)S(=O)(=O)CC(C)CCl.
What is the InChIKey of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate?
The InChIKey is VYWJNKQNWKYHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO4S/c1-8(5-11)7-17(14,15)12(3)6-9(2)10(13)16-4/h8-9H,5-7H2,1-4H3.
What are the key properties of methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate?
methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate has a molecular weight of 285.79 g/mol, XLogP of 0.93, 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]-2-methylpropanoate is sourced from PubChem (CID 79586368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).