methyl 2-(4-aminopentylsulfonyl)acetate

C8H17NO4S — CID 64675170

IUPACmethyl 2-(4-aminopentylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)CCCC(C)N
InChIInChI=1S/C8H17NO4S/c1-7(9)4-3-5-14(11,12)6-8(10)13-2/h7H,3-6,9H2,1-2H3
InChIKeyNPPBNXGHDICHMJ-UHFFFAOYSA-N
MW223.29 g/mol
LogP-0.30
Rot. Bonds6

About methyl 2-(4-aminopentylsulfonyl)acetate

methyl 2-(4-aminopentylsulfonyl)acetate (PubChem CID 64675170) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is methyl 2-(4-aminopentylsulfonyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-aminopentylsulfonyl)acetate
PubChem CID64675170
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Namemethyl 2-(4-aminopentylsulfonyl)acetate
SMILESCOC(=O)CS(=O)(=O)CCCC(C)N
InChIInChI=1S/C8H17NO4S/c1-7(9)4-3-5-14(11,12)6-8(10)13-2/h7H,3-6,9H2,1-2H3
InChIKeyNPPBNXGHDICHMJ-UHFFFAOYSA-N
XLogP-0.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate
CID 106714759
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone
CID 114236177
methyl 2-(3-aminobutan-2-ylsulfonyl)acetate
CID 64676350
methyl 3-[4-(ethylamino)pentylsulfonyl]propanoate
CID 64675159
ethyl 2-dodecylsulfonylacetate
CID 71568625
ethyl 2-(3-chloropropylsulfonyl)acetate
CID 14839457
methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate
CID 64673981
methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate
CID 82182738
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate
CID 64698853

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminopentylsulfonyl)acetate?
The IUPAC name of methyl 2-(4-aminopentylsulfonyl)acetate (CID 64675170) is methyl 2-(4-aminopentylsulfonyl)acetate.
What is the SMILES notation for methyl 2-(4-aminopentylsulfonyl)acetate?
The canonical SMILES for methyl 2-(4-aminopentylsulfonyl)acetate is COC(=O)CS(=O)(=O)CCCC(C)N.
What is the InChIKey of methyl 2-(4-aminopentylsulfonyl)acetate?
The InChIKey is NPPBNXGHDICHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-7(9)4-3-5-14(11,12)6-8(10)13-2/h7H,3-6,9H2,1-2H3.
What are the key properties of methyl 2-(4-aminopentylsulfonyl)acetate?
methyl 2-(4-aminopentylsulfonyl)acetate has a molecular weight of 223.29 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminopentylsulfonyl)acetate is sourced from PubChem (CID 64675170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).