N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide

C11H21N3O4S2 — CID 62849678

IUPACN-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCNC(=O)C1
InChIInChI=1S/C11H21N3O4S2/c1-3-20(17,18)13-9(4-7-19-2)11(16)14-6-5-12-10(15)8-14/h9,13H,3-8H2,1-2H3,(H,12,15)
InChIKeyWGYDQZDVJVPIHQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP-0.99
Rot. Bonds7

About N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide

N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide (PubChem CID 62849678) has the molecular formula C11H21N3O4S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide
PubChem CID62849678
Molecular FormulaC11H21N3O4S2
Molecular Weight323.44 g/mol
Exact Mass323.10
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCNC(=O)C1
InChIInChI=1S/C11H21N3O4S2/c1-3-20(17,18)13-9(4-7-19-2)11(16)14-6-5-12-10(15)8-14/h9,13H,3-8H2,1-2H3,(H,12,15)
InChIKeyWGYDQZDVJVPIHQ-UHFFFAOYSA-N
XLogP-0.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 60717358
[4-methylsulfanyl-1-oxo-1-(3-oxo-1,4-diazepan-1-yl)butan-2-yl]urea
CID 62897597
4-(2-methylpentanoyl)piperazin-2-one
CID 42930413
4-(2-methylsulfanylpropanoyl)piperazin-2-one
CID 126998947
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
N-[1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 56538627
4-[(2S)-2-aminobutanoyl]piperazin-2-one
CID 79025324
N-[3-methyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]acetamide
CID 60636396
1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one
CID 76981850
N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide
CID 55363982
4-(2-aminohexanoyl)piperazin-2-one
CID 60853843
N-ethyl-3-oxopiperazine-1-carboxamide
CID 53017572

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide (CID 62849678) is N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide is CCS(=O)(=O)NC(CCSC)C(=O)N1CCNC(=O)C1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide?
The InChIKey is WGYDQZDVJVPIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S2/c1-3-20(17,18)13-9(4-7-19-2)11(16)14-6-5-12-10(15)8-14/h9,13H,3-8H2,1-2H3,(H,12,15).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide?
N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide has a molecular weight of 323.44 g/mol, XLogP of -0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-(3-oxopiperazin-1-yl)butan-2-yl]ethanesulfonamide is sourced from PubChem (CID 62849678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).