2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid

C12H25N3O5S2 — CID 154767021

IUPAC2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1
InChIInChI=1S/C12H25N3O5S2/c1-4-5-6-11(12(16)17)14-7-9-15(10-8-14)22(19,20)13-21(2,3)18/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyHFJOYASAMNFSLM-UHFFFAOYSA-N
MW355.48 g/mol
LogP0.22
Rot. Bonds7

About 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid

2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid (PubChem CID 154767021) has the molecular formula C12H25N3O5S2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid.

Molecular Properties

Compound Name2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid
PubChem CID154767021
Molecular FormulaC12H25N3O5S2
Molecular Weight355.48 g/mol
Exact Mass355.12
IUPAC Name2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid
SMILESCCCCC(C(=O)O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1
InChIInChI=1S/C12H25N3O5S2/c1-4-5-6-11(12(16)17)14-7-9-15(10-8-14)22(19,20)13-21(2,3)18/h11H,4-10H2,1-3H3,(H,16,17)
InChIKeyHFJOYASAMNFSLM-UHFFFAOYSA-N
XLogP0.22
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid
CID 141440981
2-piperidin-1-ylheptanoic acid
CID 43803843
2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134852
2-morpholin-4-yldecanoic acid
CID 57259608
2-[4-(1-carboxybutyl)-7,10-bis(1-carboxylatobutyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 23528355
2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134814
2-(azepan-1-yl)pentanoic acid
CID 43866463
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate
CID 78964963
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
methyl 2-(4-methylpiperazin-1-yl)hexanoate
CID 115608220

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid?
The IUPAC name of 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid (CID 154767021) is 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid.
What is the SMILES notation for 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid?
The canonical SMILES for 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid is CCCCC(C(=O)O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1.
What is the InChIKey of 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid?
The InChIKey is HFJOYASAMNFSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O5S2/c1-4-5-6-11(12(16)17)14-7-9-15(10-8-14)22(19,20)13-21(2,3)18/h11H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid?
2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid has a molecular weight of 355.48 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylpiperazin-1-yl]hexanoic acid is sourced from PubChem (CID 154767021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).