N-cyanopentane-1-sulfonamide

C6H12N2O2S — CID 91424955

IUPACN-cyanopentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)NC#N
InChIInChI=1S/C6H12N2O2S/c1-2-3-4-5-11(9,10)8-6-7/h8H,2-5H2,1H3
InChIKeyOHJUCBHUMDLUCC-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.58
Rot. Bonds5

About N-cyanopentane-1-sulfonamide

N-cyanopentane-1-sulfonamide (PubChem CID 91424955) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is N-cyanopentane-1-sulfonamide.

Molecular Properties

Compound NameN-cyanopentane-1-sulfonamide
PubChem CID91424955
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC NameN-cyanopentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)NC#N
InChIInChI=1S/C6H12N2O2S/c1-2-3-4-5-11(9,10)8-6-7/h8H,2-5H2,1H3
InChIKeyOHJUCBHUMDLUCC-UHFFFAOYSA-N
XLogP0.58
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyanopentane-1-sulfonamide?
The IUPAC name of N-cyanopentane-1-sulfonamide (CID 91424955) is N-cyanopentane-1-sulfonamide.
What is the SMILES notation for N-cyanopentane-1-sulfonamide?
The canonical SMILES for N-cyanopentane-1-sulfonamide is CCCCCS(=O)(=O)NC#N.
What is the InChIKey of N-cyanopentane-1-sulfonamide?
The InChIKey is OHJUCBHUMDLUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-2-3-4-5-11(9,10)8-6-7/h8H,2-5H2,1H3.
What are the key properties of N-cyanopentane-1-sulfonamide?
N-cyanopentane-1-sulfonamide has a molecular weight of 176.24 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyanopentane-1-sulfonamide is sourced from PubChem (CID 91424955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).