N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide

C8H14N4O3S — CID 35431286

IUPACN-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C8H14N4O3S/c1-11(5-2-3-9)16(14,15)12-6-4-10-8(13)7-12/h2,4-7H2,1H3,(H,10,13)
InChIKeyMMKKDZBAUJMCGG-UHFFFAOYSA-N
MW246.29 g/mol
LogP-1.49
Rot. Bonds4

About N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide

N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide (PubChem CID 35431286) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide
PubChem CID35431286
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC NameN-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C8H14N4O3S/c1-11(5-2-3-9)16(14,15)12-6-4-10-8(13)7-12/h2,4-7H2,1H3,(H,10,13)
InChIKeyMMKKDZBAUJMCGG-UHFFFAOYSA-N
XLogP-1.49
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide (CID 35431286) is N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide is CN(CCC#N)S(=O)(=O)N1CCNC(=O)C1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide?
The InChIKey is MMKKDZBAUJMCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c1-11(5-2-3-9)16(14,15)12-6-4-10-8(13)7-12/h2,4-7H2,1H3,(H,10,13).
What are the key properties of N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide?
N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide has a molecular weight of 246.29 g/mol, XLogP of -1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-3-oxopiperazine-1-sulfonamide is sourced from PubChem (CID 35431286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).