methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate

C9H19N3O6S2 — CID 61457490

IUPACmethyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C9H19N3O6S2/c1-18-9(13)3-2-8-19(14,15)11-4-6-12(7-5-11)20(10,16)17/h2-8H2,1H3,(H2,10,16,17)
InChIKeyATJSSWZEKLQZQI-UHFFFAOYSA-N
MW329.40 g/mol
LogP-1.91
Rot. Bonds6

About methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate

methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate (PubChem CID 61457490) has the molecular formula C9H19N3O6S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
PubChem CID61457490
Molecular FormulaC9H19N3O6S2
Molecular Weight329.40 g/mol
Exact Mass329.07
IUPAC Namemethyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C9H19N3O6S2/c1-18-9(13)3-2-8-19(14,15)11-4-6-12(7-5-11)20(10,16)17/h2-8H2,1H3,(H2,10,16,17)
InChIKeyATJSSWZEKLQZQI-UHFFFAOYSA-N
XLogP-1.91
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325
methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
CID 62773273
2-[4-(4-methoxy-4-oxobutyl)sulfonyl-1,4-diazepan-1-yl]acetic acid
CID 62823770
methyl 4-(4-ethoxypiperidin-1-yl)sulfonylbutanoate
CID 61460355
methyl 4-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbutanoate
CID 80552640
methyl 4-(4-acetamidopiperidin-1-yl)sulfonylbutanoate
CID 115634589
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbutanoate
CID 115307199
methyl 3-[4-(3-chloropropylsulfonyl)piperazin-1-yl]propanoate
CID 115536332
methyl 4-[4-(propanoylamino)piperidin-1-yl]sulfonylbutanoate
CID 61460432
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate (CID 61457490) is methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCN(S(N)(=O)=O)CC1.
What is the InChIKey of methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate?
The InChIKey is ATJSSWZEKLQZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O6S2/c1-18-9(13)3-2-8-19(14,15)11-4-6-12(7-5-11)20(10,16)17/h2-8H2,1H3,(H2,10,16,17).
What are the key properties of methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate?
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate has a molecular weight of 329.40 g/mol, XLogP of -1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate is sourced from PubChem (CID 61457490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).