4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide

C9H18N4O2S — CID 115969694

IUPAC4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide
SMILESCC(C)NS(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C9H18N4O2S/c1-9(2)11-16(14,15)13-7-5-12(4-3-10)6-8-13/h9,11H,4-8H2,1-2H3
InChIKeyMLZWRXIBNQGFOI-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.63
Rot. Bonds4

About 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide

4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide (PubChem CID 115969694) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide
PubChem CID115969694
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide
SMILESCC(C)NS(=O)(=O)N1CCN(CC#N)CC1
InChIInChI=1S/C9H18N4O2S/c1-9(2)11-16(14,15)13-7-5-12(4-3-10)6-8-13/h9,11H,4-8H2,1-2H3
InChIKeyMLZWRXIBNQGFOI-UHFFFAOYSA-N
XLogP-0.63
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(Methylethyl)(piperazinylsulfonyl)amine
CID 28775599
4-(1-aminopropan-2-yl)-N-(2,2,2-trifluoroethyl)piperazine-1-sulfonamide
CID 114804005
1-[3-[[2-Cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine
CID 120778724
N,N-di(propan-2-yl)piperazine-1-sulfonamide
CID 16770069
4-(azetidin-3-yl)-N,N-dimethylpiperazine-1-sulfonamide
CID 19360764
N-butyl-4-methylpiperazine-1-sulfonamide
CID 22058977
4-(2-aminoethyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 28705828
1-Piperazin-1-ylsulfonyl-4-propan-2-ylpiperazine
CID 43585405
N-ethyl-4-propan-2-ylpiperazine-1-sulfonamide
CID 57709518
4-methyl-N-propan-2-ylpiperazine-1-sulfonamide
CID 57981848
N,4-di(propan-2-yl)piperazine-1-sulfonamide
CID 58032277
4-methyl-N-propylpiperazine-1-sulfonamide
CID 68091558

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide (CID 115969694) is 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide is CC(C)NS(=O)(=O)N1CCN(CC#N)CC1.
What is the InChIKey of 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide?
The InChIKey is MLZWRXIBNQGFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-9(2)11-16(14,15)13-7-5-12(4-3-10)6-8-13/h9,11H,4-8H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide?
4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide has a molecular weight of 246.34 g/mol, XLogP of -0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-propan-2-ylpiperazine-1-sulfonamide is sourced from PubChem (CID 115969694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).