N-(cyanomethyl)-2-methyloxolane-3-sulfonamide

C7H12N2O3S — CID 130689692

IUPACN-(cyanomethyl)-2-methyloxolane-3-sulfonamide
SMILESCC1OCCC1S(=O)(=O)NCC#N
InChIInChI=1S/C7H12N2O3S/c1-6-7(2-5-12-6)13(10,11)9-4-3-8/h6-7,9H,2,4-5H2,1H3
InChIKeySTKSQNNKZYLHHI-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.39
Rot. Bonds3

About N-(cyanomethyl)-2-methyloxolane-3-sulfonamide

N-(cyanomethyl)-2-methyloxolane-3-sulfonamide (PubChem CID 130689692) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is N-(cyanomethyl)-2-methyloxolane-3-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-methyloxolane-3-sulfonamide
PubChem CID130689692
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC NameN-(cyanomethyl)-2-methyloxolane-3-sulfonamide
SMILESCC1OCCC1S(=O)(=O)NCC#N
InChIInChI=1S/C7H12N2O3S/c1-6-7(2-5-12-6)13(10,11)9-4-3-8/h6-7,9H,2,4-5H2,1H3
InChIKeySTKSQNNKZYLHHI-UHFFFAOYSA-N
XLogP-0.39
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-methyloxolane-3-sulfonamide?
The IUPAC name of N-(cyanomethyl)-2-methyloxolane-3-sulfonamide (CID 130689692) is N-(cyanomethyl)-2-methyloxolane-3-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-2-methyloxolane-3-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-2-methyloxolane-3-sulfonamide is CC1OCCC1S(=O)(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-methyloxolane-3-sulfonamide?
The InChIKey is STKSQNNKZYLHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-6-7(2-5-12-6)13(10,11)9-4-3-8/h6-7,9H,2,4-5H2,1H3.
What are the key properties of N-(cyanomethyl)-2-methyloxolane-3-sulfonamide?
N-(cyanomethyl)-2-methyloxolane-3-sulfonamide has a molecular weight of 204.25 g/mol, XLogP of -0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-methyloxolane-3-sulfonamide is sourced from PubChem (CID 130689692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).