methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate

C9H12ClN3O4S — CID 55002182

IUPACmethyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cnc(Cl)nc1
InChIInChI=1S/C9H12ClN3O4S/c1-13(4-3-8(14)17-2)18(15,16)7-5-11-9(10)12-6-7/h5-6H,3-4H2,1-2H3
InChIKeyVXASQHVNBZMFDC-UHFFFAOYSA-N
MW293.73 g/mol
LogP0.31
Rot. Bonds5

About methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate

methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate (PubChem CID 55002182) has the molecular formula C9H12ClN3O4S and a molecular weight of 293.73 g/mol. Its IUPAC name is methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate
PubChem CID55002182
Molecular FormulaC9H12ClN3O4S
Molecular Weight293.73 g/mol
Exact Mass293.02
IUPAC Namemethyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cnc(Cl)nc1
InChIInChI=1S/C9H12ClN3O4S/c1-13(4-3-8(14)17-2)18(15,16)7-5-11-9(10)12-6-7/h5-6H,3-4H2,1-2H3
InChIKeyVXASQHVNBZMFDC-UHFFFAOYSA-N
XLogP0.31
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[4-(bromomethyl)phenyl]sulfonyl-methylamino]propanoate
CID 65481618
methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate
CID 61249062
4-[(3-methoxy-3-oxopropyl)-methylsulfamoyl]thiophene-2-carboxylic acid
CID 55151125
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
CID 55905314
methyl 3-[(1,2-dimethylimidazol-4-yl)sulfonyl-methylamino]propanoate
CID 62062662
methyl 3-(2-chloropyrimidin-5-yl)propanoate
CID 146344248
methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
CID 54997716
methyl 4-[(2-chloro-3-pyridinyl)sulfonyl-methylamino]butanoate
CID 61047612
methyl 3-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]propanoate
CID 106833062
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate (CID 55002182) is methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1cnc(Cl)nc1.
What is the InChIKey of methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate?
The InChIKey is VXASQHVNBZMFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4S/c1-13(4-3-8(14)17-2)18(15,16)7-5-11-9(10)12-6-7/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate?
methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate has a molecular weight of 293.73 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloropyrimidin-5-yl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 55002182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).