N-(2-cyanoethyl)propane-2-sulfonamide

C6H12N2O2S — CID 62652761

IUPACN-(2-cyanoethyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCC#N
InChIInChI=1S/C6H12N2O2S/c1-6(2)11(9,10)8-5-3-4-7/h6,8H,3,5H2,1-2H3
InChIKeyREPXHNFSUZFVPK-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.23
Rot. Bonds4

About N-(2-cyanoethyl)propane-2-sulfonamide

N-(2-cyanoethyl)propane-2-sulfonamide (PubChem CID 62652761) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is N-(2-cyanoethyl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)propane-2-sulfonamide
PubChem CID62652761
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC NameN-(2-cyanoethyl)propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCC#N
InChIInChI=1S/C6H12N2O2S/c1-6(2)11(9,10)8-5-3-4-7/h6,8H,3,5H2,1-2H3
InChIKeyREPXHNFSUZFVPK-UHFFFAOYSA-N
XLogP0.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)propane-2-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)propane-2-sulfonamide (CID 62652761) is N-(2-cyanoethyl)propane-2-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)propane-2-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)propane-2-sulfonamide is CC(C)S(=O)(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)propane-2-sulfonamide?
The InChIKey is REPXHNFSUZFVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-6(2)11(9,10)8-5-3-4-7/h6,8H,3,5H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)propane-2-sulfonamide?
N-(2-cyanoethyl)propane-2-sulfonamide has a molecular weight of 176.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)propane-2-sulfonamide is sourced from PubChem (CID 62652761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).