methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate

C8H17N3O6S2 — CID 61459480

IUPACmethyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C8H17N3O6S2/c1-7(8(12)17-2)18(13,14)10-3-5-11(6-4-10)19(9,15)16/h7H,3-6H2,1-2H3,(H2,9,15,16)
InChIKeyKQPDDFUXACPACK-UHFFFAOYSA-N
MW315.37 g/mol
LogP-2.30
Rot. Bonds4

About methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate

methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate (PubChem CID 61459480) has the molecular formula C8H17N3O6S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate
PubChem CID61459480
Molecular FormulaC8H17N3O6S2
Molecular Weight315.37 g/mol
Exact Mass315.06
IUPAC Namemethyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C8H17N3O6S2/c1-7(8(12)17-2)18(13,14)10-3-5-11(6-4-10)19(9,15)16/h7H,3-6H2,1-2H3,(H2,9,15,16)
InChIKeyKQPDDFUXACPACK-UHFFFAOYSA-N
XLogP-2.30
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)propanoate
CID 78931824
methyl 2-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpropanoate
CID 79031111
methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate
CID 107161355
4-ethyl-1-(1-methoxy-1-oxopropan-2-yl)sulfonylpiperidine-4-carboxylic acid
CID 63125441
methyl 2-(3-aminopiperidin-1-yl)sulfonylpropanoate
CID 61459472
methyl 2-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylpropanoate
CID 103976029
methyl 2-(3,5-dimethylpiperazin-1-yl)sulfonylpropanoate
CID 63873879
(3R)-1-(1-methoxy-1-oxopropan-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 81120444
(2R)-1-(1-methoxy-1-oxopropan-2-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923146
methyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)propanoate
CID 102680932
methyl 2-(methylsulfamoyl)propanoate
CID 61458435
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-sulfonamide
CID 61157442

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate?
The IUPAC name of methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate (CID 61459480) is methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate.
What is the SMILES notation for methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate?
The canonical SMILES for methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate is COC(=O)C(C)S(=O)(=O)N1CCN(S(N)(=O)=O)CC1.
What is the InChIKey of methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate?
The InChIKey is KQPDDFUXACPACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O6S2/c1-7(8(12)17-2)18(13,14)10-3-5-11(6-4-10)19(9,15)16/h7H,3-6H2,1-2H3,(H2,9,15,16).
What are the key properties of methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate?
methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate has a molecular weight of 315.37 g/mol, XLogP of -2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-sulfamoylpiperazin-1-yl)sulfonylpropanoate is sourced from PubChem (CID 61459480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).